PubChemLite - Schembl5107793 (C29H29N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H29N3O6/c33-26(34)15-19-8-6-18(7-9-19)14-24(29(36)37)31-28(35)20-10-11-25-23(16-20)30-27(21-12-13-38-17-21)32(25)22-4-2-1-3-5-22/h6-13,16-17,22,24H,1-5,14-15H2,(H,31,35)(H,33,34)(H,36,37)/t24-/m0/s1

InChIKey

YPQHLBUYSVPVIY-DEOSSOPVSA-N

Compound name

(2S)-3-[4-(carboxymethyl)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]+	516.21288	218.2
[M+Na]+	538.19482	219.2
[M-H]-	514.19832	227.3
[M+NH4]+	533.23942	221.3
[M+K]+	554.16876	216.3
[M+H-H2O]+	498.20286	208.4
[M+HCOO]-	560.20380	230.3
[M+CH3COO]-	574.21945	223.6
[M+Na-2H]-	536.18027	212.8
[M]+	515.20505	217.6
[M]-	515.20615	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.21288

218.2

[M+Na]+

538.19482

219.2

[M-H]-

514.19832

227.3

[M+NH4]+

533.23942

221.3

[M+K]+

554.16876

216.3

[M+H-H2O]+

498.20286

208.4

[M+HCOO]-

560.20380

230.3

[M+CH3COO]-

574.21945

223.6

[M+Na-2H]-

536.18027

212.8

[M]+

515.20505

217.6

[M]-

515.20615

217.6

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

Schembl5107793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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