Spectrum VF-NPL-QEHF016660 for 2-{[(17Z)-17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1⁸,¹¹.1¹⁸,²¹.1³¹,³⁴.0²,⁷]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C48H48N14O14S/c1-12-26-46-61-32(24(9)76-46)42(71)52-19(4)37(66)62-34(48(10,11)73)43(72)54-21(6)45-60-31(23(8)75-45)41(70)51-18(3)36(65)53-20(5)44-57-28(15-74-44)33-25(13-14-27(55-33)38(67)50-17(2)35(49)64)47-58-29(16-77-47)39(68)59-30(22(7)63)40(69)56-26/h12-16,22,30,34,63,73H,2-6H2,1,7-11H3,(H2,49,64)(H,50,67)(H,51,70)(H,52,71)(H,53,65)(H,54,72)(H,56,69)(H,59,68)(H,62,66)/b26-12-
C48H48N14O14S
1076.319513216
O=C(NC(=C)C(=N)O)C1=NC=2C=3N=C(OC3)C(N=C(O)C(N=C(O)C=4N=C(OC4C)C(N=C(O)C(N=C(O)C(N=C(O)C=5N=C(OC5C)C(N=C(O)C(N=C(O)C=6N=C(SC6)C2C=C1)C(O)C)=CC)=C)C(O)(C)C)=C)=C)=C
OCCSIEQRVFOZHA-ZRGSRPPYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_1092_p14_D08_POS_QEHF_462.raw
24
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.697726582110507
0.8001925559873528
1099.3087158203123
[M+Na]+
0.5161386236407979 ppm
-5.673956875398289E-4 Da