Spectrum CCMSLIB00000075321 for Didemnin B

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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
22458477
InChI=1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39-,40-,41?,42+,43-,44-,46+,47-,49-/m0/s1
C57H89N7O15
1111.641665148
O=C1OC(C(=O)C(C(O)=NC(C(=O)N2CCCC2C(=O)N(C)C(C(=O)OC(C)C(N=C(O)C(N(C(=O)C3N(C(=O)C(O)C)CCC3)C)CC(C)C)C(O)=NC(C(O)C1)C(C)CC)CC4=CC=C(OC)C=C4)CC(C)C)C)C(C)C
KYHUYMLIVQFXRI-OXHMIFALSA-N

Mass Spectral Metadata

NameValue
MS2
GNPS-LIBRARY
DI-ESI
Isolated
Hybrid FT
1111.64
1
Didemnin_B_FT_1113mz.mzXML
Roland Kersten, Dorrestein/Moore, mcruesemann
positive
6.011961078443355
0.8430860150337471
1113.0
[M+H]+
314.79321832903105 ppm
0.3503648520002116 Da