CID 6476096

Bengamide l

Structural Information

Molecular Formula
C32H58N2O8
SMILES
CC(C)CCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](C(=O)NC1)NC(=O)[C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)C)O)O)O)OC
InChI
InChI=1S/C32H58N2O8/c1-22(2)15-13-11-9-7-6-8-10-12-14-16-27(36)42-24-18-19-25(31(39)33-21-24)34-32(40)30(41-5)29(38)28(37)26(35)20-17-23(3)4/h17,20,22-26,28-30,35,37-38H,6-16,18-19,21H2,1-5H3,(H,33,39)(H,34,40)/b20-17+/t24-,25-,26+,28-,29+,30+/m0/s1
InChIKey
UOYYVGZKHDRMEE-RDKMJLGKSA-N
Compound name
[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.4193 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.42658 247.3
[M+Na]+ 621.40852 254.6
[M-H]- 597.41202 248.7
[M+NH4]+ 616.45312 253.0
[M+K]+ 637.38246 252.6
[M+H-H2O]+ 581.41656 248.1
[M+HCOO]- 643.41750 239.8
[M+CH3COO]- 657.43315 256.7
[M+Na-2H]- 619.39397 235.1
[M]+ 598.41875 242.0
[M]- 598.41985 242.0
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.