PubChemLite - Schembl5108561 (C28H29N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29N5O5/c29-28(37)30-20-9-6-17(7-10-20)14-23(27(35)36)32-26(34)18-8-11-24-22(15-18)31-25(19-12-13-38-16-19)33(24)21-4-2-1-3-5-21/h6-13,15-16,21,23H,1-5,14H2,(H,32,34)(H,35,36)(H3,29,30,37)/t23-/m0/s1

InChIKey

KTMODOIYYHZCRF-QHCPKHFHSA-N

Compound name

(2S)-3-[4-(carbamoylamino)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]+	516.22414	216.0
[M+Na]+	538.20608	216.5
[M-H]-	514.20958	226.2
[M+NH4]+	533.25068	219.2
[M+K]+	554.18002	213.9
[M+H-H2O]+	498.21412	205.8
[M+HCOO]-	560.21506	231.4
[M+CH3COO]-	574.23071	221.5
[M+Na-2H]-	536.19153	212.6
[M]+	515.21631	213.5
[M]-	515.21741	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.22414

216.0

[M+Na]+

538.20608

216.5

[M-H]-

514.20958

226.2

[M+NH4]+

533.25068

219.2

[M+K]+

554.18002

213.9

[M+H-H2O]+

498.21412

205.8

[M+HCOO]-

560.21506

231.4

[M+CH3COO]-

574.23071

221.5

[M+Na-2H]-

536.19153

212.6

[M]+

515.21631

213.5

[M]-

515.21741

213.5

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

Schembl5108561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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