PubChemLite - Schembl5113064 (C31H31N7O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)NC(=O)C(=O)NO)C(=O)N)N=C2C6=COC=C6

InChI

InChI=1S/C31H31N7O6/c32-27(39)25(13-19-15-33-23-8-7-20(14-22(19)23)34-30(41)31(42)37-43)36-29(40)17-6-9-26-24(12-17)35-28(18-10-11-44-16-18)38(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,33,43H,1-5,13H2,(H2,32,39)(H,34,41)(H,36,40)(H,37,42)/t25-/m0/s1

InChIKey

GXYSGCIEEWIBJW-VWLOTQADSA-N

Compound name

N-[3-[(2S)-3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1H-indol-5-yl]-N'-hydroxyoxamide

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]+	598.24088	222.9
[M+Na]+	620.22282	222.3
[M-H]-	596.22632	233.4
[M+NH4]+	615.26742	223.5
[M+K]+	636.19676	221.2
[M+H-H2O]+	580.23086	214.4
[M+HCOO]-	642.23180	236.9
[M+CH3COO]-	656.24745	227.2
[M+Na-2H]-	618.20827	241.8
[M]+	597.23305	262.2
[M]-	597.23415	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.24088

222.9

[M+Na]+

620.22282

222.3

[M-H]-

596.22632

233.4

[M+NH4]+

615.26742

223.5

[M+K]+

636.19676

221.2

[M+H-H2O]+

580.23086

214.4

[M+HCOO]-

642.23180

236.9

[M+CH3COO]-

656.24745

227.2

[M+Na-2H]-

618.20827

241.8

[M]+

597.23305

262.2

[M]-

597.23415

262.2

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

Schembl5113064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe