CID 6444128

Bengamide b

Structural Information

Molecular Formula
C32H58N2O8
SMILES
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](C(=O)N(C1)C)NC(=O)[C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)C)O)O)O)OC
InChI
InChI=1S/C32H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(32(40)34(4)22-24)33-31(39)30(41-5)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,6-17,19-20,22H2,1-5H3,(H,33,39)/b21-18+/t24-,25-,26+,28-,29+,30+/m0/s1
InChIKey
PFRKTXMXGDERHT-UCDUEDMDSA-N
Compound name
[(3S,6S)-1-methyl-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

67
Patents

598.4193 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.42658 250.8
[M+Na]+ 621.40852 258.5
[M-H]- 597.41202 251.8
[M+NH4]+ 616.45312 257.5
[M+K]+ 637.38246 256.3
[M+H-H2O]+ 581.41656 252.0
[M+HCOO]- 643.41750 247.2
[M+CH3COO]- 657.43315 259.0
[M+Na-2H]- 619.39397 238.5
[M]+ 598.41875 246.5
[M]- 598.41985 246.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.