PubChemLite - Chembl173466 (C31H29N5O7)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)NC(=O)C(=O)O)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C31H29N5O7/c37-28(35-25(30(39)40)13-19-15-32-23-8-7-20(14-22(19)23)33-29(38)31(41)42)17-6-9-26-24(12-17)34-27(18-10-11-43-16-18)36(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,32H,1-5,13H2,(H,33,38)(H,35,37)(H,39,40)(H,41,42)/t25-/m0/s1

InChIKey

IXXOUKGHJDPMLF-VWLOTQADSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[5-(oxaloamino)-1H-indol-3-yl]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]+	584.21398	223.0
[M+Na]+	606.19592	223.4
[M-H]-	582.19942	232.6
[M+NH4]+	601.24052	224.1
[M+K]+	622.16986	221.9
[M+H-H2O]+	566.20396	215.1
[M+HCOO]-	628.20490	234.1
[M+CH3COO]-	642.22055	227.5
[M+Na-2H]-	604.18137	218.0
[M]+	583.20615	223.3
[M]-	583.20725	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.21398

223.0

[M+Na]+

606.19592

223.4

[M-H]-

582.19942

232.6

[M+NH4]+

601.24052

224.1

[M+K]+

622.16986

221.9

[M+H-H2O]+

566.20396

215.1

[M+HCOO]-

628.20490

234.1

[M+CH3COO]-

642.22055

227.5

[M+Na-2H]-

604.18137

218.0

[M]+

583.20615

223.3

[M]-

583.20725

223.3

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

Chembl173466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe