PubChemLite - Chembl1085186 (C29H28N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=CO6

InChI

InChI=1S/C29H28N4O5/c34-20-9-10-22-21(15-20)18(16-30-22)14-24(29(36)37)32-28(35)17-8-11-25-23(13-17)31-27(26-7-4-12-38-26)33(25)19-5-2-1-3-6-19/h4,7-13,15-16,19,24,30,34H,1-3,5-6,14H2,(H,32,35)(H,36,37)/t24-/m0/s1

InChIKey

FAORZRMAVVOWSN-DEOSSOPVSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-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]+	513.21328	212.6
[M+Na]+	535.19522	216.0
[M-H]-	511.19872	222.0
[M+NH4]+	530.23982	217.4
[M+K]+	551.16916	211.8
[M+H-H2O]+	495.20326	204.3
[M+HCOO]-	557.20420	224.6
[M+CH3COO]-	571.21985	218.7
[M+Na-2H]-	533.18067	207.7
[M]+	512.20545	212.6
[M]-	512.20655	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.21328

212.6

[M+Na]+

535.19522

216.0

[M-H]-

511.19872

222.0

[M+NH4]+

530.23982

217.4

[M+K]+

551.16916

211.8

[M+H-H2O]+

495.20326

204.3

[M+HCOO]-

557.20420

224.6

[M+CH3COO]-

571.21985

218.7

[M+Na-2H]-

533.18067

207.7

[M]+

512.20545

212.6

[M]-

512.20655

212.6

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

Chembl1085186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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