PubChemLite - Schembl5122892 (C31H31N3O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)/C=C/C(=O)O

InChI

InChI=1S/C31H31N3O7/c1-40-27-11-7-19(15-20(27)9-12-28(35)36)16-25(31(38)39)33-30(37)21-8-10-26-24(17-21)32-29(22-13-14-41-18-22)34(26)23-5-3-2-4-6-23/h7-15,17-18,23,25H,2-6,16H2,1H3,(H,33,37)(H,35,36)(H,38,39)/b12-9+/t25-/m0/s1

InChIKey

VDENCZCSPPBVNU-OPATVPMHSA-N

Compound name

(2S)-3-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]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]+	558.22348	228.9
[M+Na]+	580.20542	229.8
[M-H]-	556.20892	238.1
[M+NH4]+	575.25002	230.4
[M+K]+	596.17936	227.1
[M+H-H2O]+	540.21346	219.0
[M+HCOO]-	602.21440	240.6
[M+CH3COO]-	616.23005	249.7
[M+Na-2H]-	578.19087	222.2
[M]+	557.21565	229.9
[M]-	557.21675	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.22348

228.9

[M+Na]+

580.20542

229.8

[M-H]-

556.20892

238.1

[M+NH4]+

575.25002

230.4

[M+K]+

596.17936

227.1

[M+H-H2O]+

540.21346

219.0

[M+HCOO]-

602.21440

240.6

[M+CH3COO]-

616.23005

249.7

[M+Na-2H]-

578.19087

222.2

[M]+

557.21565

229.9

[M]-

557.21675

229.9

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

Schembl5122892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe