PubChemLite - Schembl5123907 (C31H31N3O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N4CC[C@@H](C4)OC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C31H31N3O5/c35-29(36)13-8-21-6-10-25(11-7-21)39-26-14-16-33(19-26)31(37)22-9-12-28-27(18-22)32-30(23-15-17-38-20-23)34(28)24-4-2-1-3-5-24/h6-13,15,17-18,20,24,26H,1-5,14,16,19H2,(H,35,36)/b13-8+/t26-/m0/s1

InChIKey

FHFCCFNZLHBQOB-FQKQOIFNSA-N

Compound name

(E)-3-[4-[(3S)-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidin-3-yl]oxyphenyl]prop-2-enoic 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]+	526.23368	221.8
[M+Na]+	548.21562	224.2
[M-H]-	524.21912	234.2
[M+NH4]+	543.26022	226.0
[M+K]+	564.18956	219.7
[M+H-H2O]+	508.22366	211.6
[M+HCOO]-	570.22460	233.4
[M+CH3COO]-	584.24025	227.6
[M+Na-2H]-	546.20107	212.2
[M]+	525.22585	220.2
[M]-	525.22695	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.23368

221.8

[M+Na]+

548.21562

224.2

[M-H]-

524.21912

234.2

[M+NH4]+

543.26022

226.0

[M+K]+

564.18956

219.7

[M+H-H2O]+

508.22366

211.6

[M+HCOO]-

570.22460

233.4

[M+CH3COO]-

584.24025

227.6

[M+Na-2H]-

546.20107

212.2

[M]+

525.22585

220.2

[M]-

525.22695

220.2

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

Schembl5123907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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