PubChemLite - Chembl424769 (C30H29N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H29N5O5/c31-27(36)17-6-8-23-22(12-17)20(15-32-23)14-25(30(38)39)34-29(37)18-7-9-26-24(13-18)33-28(19-10-11-40-16-19)35(26)21-4-2-1-3-5-21/h6-13,15-16,21,25,32H,1-5,14H2,(H2,31,36)(H,34,37)(H,38,39)/t25-/m0/s1

InChIKey

ZHQUMMFTPJTJLC-VWLOTQADSA-N

Compound name

(2S)-3-(5-carbamoyl-1H-indol-3-yl)-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]+	540.22414	217.9
[M+Na]+	562.20608	220.2
[M-H]-	538.20958	228.2
[M+NH4]+	557.25068	221.5
[M+K]+	578.18002	216.8
[M+H-H2O]+	522.21412	209.4
[M+HCOO]-	584.21506	230.7
[M+CH3COO]-	598.23071	223.5
[M+Na-2H]-	560.19153	212.5
[M]+	539.21631	217.4
[M]-	539.21741	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.22414

217.9

[M+Na]+

562.20608

220.2

[M-H]-

538.20958

228.2

[M+NH4]+

557.25068

221.5

[M+K]+

578.18002

216.8

[M+H-H2O]+

522.21412

209.4

[M+HCOO]-

584.21506

230.7

[M+CH3COO]-

598.23071

223.5

[M+Na-2H]-

560.19153

212.5

[M]+

539.21631

217.4

[M]-

539.21741

217.4

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

Chembl424769

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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