Spectrum CCMSLIB00000006901 for Valinomycin

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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/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33?,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1
2001-95-8
FCFNRCROJUBPLU-ZJUJSLGGSA-N
C54H90N6O18
1110.63116004
O=C1OC(C(O)=NC(C(=O)OC(C(O)=NC(C(=O)OC(C(O)=NC(C(=O)OC(C(O)=NC(C(=O)OC(C(O)=NC(C(=O)OC(C(O)=NC1C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
Hybrid FT
1110.63
1
valinomycin_FT-it_MH.mzXML
MS2
GNPS-LIBRARY
Dorrestein, L Sanchez, zhz077
positive
1.3699030059179775
0.2856469632886188
1111.63
[M+H]+
8.213200435143046 ppm
-0.009130039999718065 Da