PubChemLite - Bemgamide e (C17H30N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1CC[C@@H](CNC1=O)O)OC)O)O)O

InChI

InChI=1S/C17H30N2O7/c1-9(2)4-7-12(21)13(22)14(23)15(26-3)17(25)19-11-6-5-10(20)8-18-16(11)24/h4,7,9-15,20-23H,5-6,8H2,1-3H3,(H,18,24)(H,19,25)/b7-4+/t10-,11-,12+,13-,14+,15+/m0/s1

InChIKey

QUZZOPFZTPGKCS-AITVLSCUSA-N

Compound name

(E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide

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]+	375.21258	182.1
[M+Na]+	397.19452	179.3
[M-H]-	373.19802	177.7
[M+NH4]+	392.23912	187.9
[M+K]+	413.16846	184.8
[M+H-H2O]+	357.20256	174.9
[M+HCOO]-	419.20350	188.3
[M+CH3COO]-	433.21915	212.3
[M+Na-2H]-	395.17997	174.2
[M]+	374.20475	173.4
[M]-	374.20585	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21258

182.1

[M+Na]+

397.19452

179.3

[M-H]-

373.19802

177.7

[M+NH4]+

392.23912

187.9

[M+K]+

413.16846

184.8

[M+H-H2O]+

357.20256

174.9

[M+HCOO]-

419.20350

188.3

[M+CH3COO]-

433.21915

212.3

[M+Na-2H]-

395.17997

174.2

[M]+

374.20475

173.4

[M]-

374.20585

173.4

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

Bemgamide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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