PubChemLite - Schembl6786596 (C29H29N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H29N3O6/c1-17(33)22-13-18(7-10-26(22)34)14-24(29(36)37)31-28(35)19-8-9-25-23(15-19)30-27(20-11-12-38-16-20)32(25)21-5-3-2-4-6-21/h7-13,15-16,21,24,34H,2-6,14H2,1H3,(H,31,35)(H,36,37)/t24-/m0/s1

InChIKey

XSRTVFFQTVSPBI-DEOSSOPVSA-N

Compound name

(2S)-3-(3-acetyl-4-hydroxyphenyl)-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	219.3
[M+Na]+	538.19482	221.2
[M-H]-	514.19832	228.8
[M+NH4]+	533.23942	222.7
[M+K]+	554.16876	218.4
[M+H-H2O]+	498.20286	209.8
[M+HCOO]-	560.20380	231.4
[M+CH3COO]-	574.21945	242.9
[M+Na-2H]-	536.18027	213.2
[M]+	515.20505	219.2
[M]-	515.20615	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.21288

219.3

[M+Na]+

538.19482

221.2

[M-H]-

514.19832

228.8

[M+NH4]+

533.23942

222.7

[M+K]+

554.16876

218.4

[M+H-H2O]+

498.20286

209.8

[M+HCOO]-

560.20380

231.4

[M+CH3COO]-

574.21945

242.9

[M+Na-2H]-

536.18027

213.2

[M]+

515.20505

219.2

[M]-

515.20615

219.2

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

Schembl6786596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe