PubChemLite - Chembl1078670 (C31H30N4O4)

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=CC=C6

InChI

InChI=1S/C31H30N4O4/c36-23-12-13-25-24(17-23)21(18-32-25)16-27(31(38)39)34-30(37)20-11-14-28-26(15-20)33-29(19-7-3-1-4-8-19)35(28)22-9-5-2-6-10-22/h1,3-4,7-8,11-15,17-18,22,27,32,36H,2,5-6,9-10,16H2,(H,34,37)(H,38,39)/t27-/m0/s1

InChIKey

HETCXAFAFYPYLO-MHZLTWQESA-N

Compound name

(2S)-2-[(1-cyclohexyl-2-phenylbenzimidazole-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]+	523.23398	218.3
[M+Na]+	545.21592	221.1
[M-H]-	521.21942	225.7
[M+NH4]+	540.26052	221.8
[M+K]+	561.18986	214.0
[M+H-H2O]+	505.22396	207.6
[M+HCOO]-	567.22490	229.2
[M+CH3COO]-	581.24055	223.1
[M+Na-2H]-	543.20137	215.0
[M]+	522.22615	215.6
[M]-	522.22725	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.23398

218.3

[M+Na]+

545.21592

221.1

[M-H]-

521.21942

225.7

[M+NH4]+

540.26052

221.8

[M+K]+

561.18986

214.0

[M+H-H2O]+

505.22396

207.6

[M+HCOO]-

567.22490

229.2

[M+CH3COO]-

581.24055

223.1

[M+Na-2H]-

543.20137

215.0

[M]+

522.22615

215.6

[M]-

522.22725

215.6

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

Chembl1078670

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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