PubChemLite - Schembl5123065 (C31H29N3O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC5=C(C=C4)C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C31H29N3O5/c35-25-10-8-20-14-19(6-7-21(20)16-25)15-27(31(37)38)33-30(36)22-9-11-28-26(17-22)32-29(23-12-13-39-18-23)34(28)24-4-2-1-3-5-24/h6-14,16-18,24,27,35H,1-5,15H2,(H,33,36)(H,37,38)

InChIKey

XJCCTHYDZSEYRF-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(6-hydroxynaphthalen-2-yl)propanoic 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]+	524.21798	219.8
[M+Na]+	546.19992	223.2
[M-H]-	522.20342	230.3
[M+NH4]+	541.24452	223.9
[M+K]+	562.17386	218.7
[M+H-H2O]+	506.20796	209.6
[M+HCOO]-	568.20890	232.6
[M+CH3COO]-	582.22455	225.8
[M+Na-2H]-	544.18537	216.8
[M]+	523.21015	220.1
[M]-	523.21125	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.21798

219.8

[M+Na]+

546.19992

223.2

[M-H]-

522.20342

230.3

[M+NH4]+

541.24452

223.9

[M+K]+

562.17386

218.7

[M+H-H2O]+

506.20796

209.6

[M+HCOO]-

568.20890

232.6

[M+CH3COO]-

582.22455

225.8

[M+Na-2H]-

544.18537

216.8

[M]+

523.21015

220.1

[M]-

523.21125

220.1

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

Schembl5123065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe