PubChemLite - Schembl5117551 (C31H34N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)OC1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C31H34N4O6/c1-31(2,30(38)39)41-23-11-8-19(9-12-23)16-25(27(32)36)34-29(37)20-10-13-26-24(17-20)33-28(21-14-15-40-18-21)35(26)22-6-4-3-5-7-22/h8-15,17-18,22,25H,3-7,16H2,1-2H3,(H2,32,36)(H,34,37)(H,38,39)/t25-/m0/s1

InChIKey

IYFHGFZODRJQDK-VWLOTQADSA-N

Compound name

2-[4-[(2S)-3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid

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]+	559.25514	227.8
[M+Na]+	581.23708	227.6
[M-H]-	557.24058	237.7
[M+NH4]+	576.28168	229.4
[M+K]+	597.21102	226.1
[M+H-H2O]+	541.24512	218.2
[M+HCOO]-	603.24606	239.6
[M+CH3COO]-	617.26171	254.5
[M+Na-2H]-	579.22253	223.8
[M]+	558.24731	227.6
[M]-	558.24841	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.25514

227.8

[M+Na]+

581.23708

227.6

[M-H]-

557.24058

237.7

[M+NH4]+

576.28168

229.4

[M+K]+

597.21102

226.1

[M+H-H2O]+

541.24512

218.2

[M+HCOO]-

603.24606

239.6

[M+CH3COO]-

617.26171

254.5

[M+Na-2H]-

579.22253

223.8

[M]+

558.24731

227.6

[M]-

558.24841

227.6

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

Schembl5117551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe