PubChemLite - Bengamide b (C32H58N2O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Bengamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe