PubChemLite - Schembl5122548 (C29H29N3O7)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)OCC(=O)O)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C29H29N3O7/c33-26(34)17-39-22-9-6-18(7-10-22)14-24(29(36)37)31-28(35)19-8-11-25-23(15-19)30-27(20-12-13-38-16-20)32(25)21-4-2-1-3-5-21/h6-13,15-16,21,24H,1-5,14,17H2,(H,31,35)(H,33,34)(H,36,37)/t24-/m0/s1

InChIKey

CEXZQYGUVAVPKU-DEOSSOPVSA-N

Compound name

(2S)-3-[4-(carboxymethoxy)phenyl]-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]+	532.20784	219.5
[M+Na]+	554.18978	220.0
[M-H]-	530.19328	228.6
[M+NH4]+	549.23438	221.8
[M+K]+	570.16372	218.1
[M+H-H2O]+	514.19782	209.6
[M+HCOO]-	576.19876	231.7
[M+CH3COO]-	590.21441	243.8
[M+Na-2H]-	552.17523	214.5
[M]+	531.20001	220.2
[M]-	531.20111	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.20784

219.5

[M+Na]+

554.18978

220.0

[M-H]-

530.19328

228.6

[M+NH4]+

549.23438

221.8

[M+K]+

570.16372

218.1

[M+H-H2O]+

514.19782

209.6

[M+HCOO]-

576.19876

231.7

[M+CH3COO]-

590.21441

243.8

[M+Na-2H]-

552.17523

214.5

[M]+

531.20001

220.2

[M]-

531.20111

220.2

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

Schembl5122548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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