PubChemLite - Schembl5122582 (C31H28N4O7)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)NC5=C(C(=O)C5=O)O)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C31H28N4O7/c36-26-25(27(37)28(26)38)32-20-9-6-17(7-10-20)14-23(31(40)41)34-30(39)18-8-11-24-22(15-18)33-29(19-12-13-42-16-19)35(24)21-4-2-1-3-5-21/h6-13,15-16,21,23,32,36H,1-5,14H2,(H,34,39)(H,40,41)/t23-/m0/s1

InChIKey

PDSRGUWVOYEWPL-QHCPKHFHSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]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]+	569.20308	230.0
[M+Na]+	591.18502	230.2
[M-H]-	567.18852	242.2
[M+NH4]+	586.22962	224.4
[M+K]+	607.15896	231.4
[M+H-H2O]+	551.19306	213.3
[M+HCOO]-	613.19400	243.5
[M+CH3COO]-	627.20965	256.6
[M+Na-2H]-	589.17047	224.2
[M]+	568.19525	239.3
[M]-	568.19635	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.20308

230.0

[M+Na]+

591.18502

230.2

[M-H]-

567.18852

242.2

[M+NH4]+

586.22962

224.4

[M+K]+

607.15896

231.4

[M+H-H2O]+

551.19306

213.3

[M+HCOO]-

613.19400

243.5

[M+CH3COO]-

627.20965

256.6

[M+Na-2H]-

589.17047

224.2

[M]+

568.19525

239.3

[M]-

568.19635

239.3

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

Schembl5122582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe