Spectrum VF-NPL-QTOF002364 for 10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

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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
UYXWCWJRGWWTGU-UHFFFAOYSA-N
C46H58N6O14
918.4011005360001
O=C1N(C)C(C(O)=NC(C(=O)N(C)C2C(=O)N(C)C(C(O)=NC(C(O)=NC1C)C)CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC5=CC=C(C=C5)C2)=C3)C)CC6=CC=C(OC)C=C6
InChI=1S/C46H58N6O14/c1-23-40(57)48-24(2)43(60)50(4)31(18-26-8-13-29(63-7)14-9-26)42(59)49-25(3)44(61)52(6)33-19-27-10-15-30(16-11-27)64-35-21-28(20-32(41(58)47-23)51(5)45(33)62)12-17-34(35)65-46-39(56)38(55)37(54)36(22-53)66-46/h8-17,21,23-25,31-33,36-39,46,53-56H,18-20,22H2,1-7H3,(H,47,58)(H,48,57)(H,49,59)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_UC_776
3.8605 minutes
0.5197361273748047
0.26709153432758576
919.4068
[M+H]+
2.4695662465001966 ppm
-0.002270536000082757 Da