PubChemLite - Chembl225213 (C29H29N5O3S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C5=CSC(=N5)N)N=C2C6=COC=C6

InChI

InChI=1S/C29H29N5O3S/c30-29-33-25(17-38-29)23(14-18-6-9-22(35)10-7-18)32-28(36)19-8-11-26-24(15-19)31-27(20-12-13-37-16-20)34(26)21-4-2-1-3-5-21/h6-13,15-17,21,23,35H,1-5,14H2,(H2,30,33)(H,32,36)/t23-/m0/s1

InChIKey

KBLJICUJGJXDPH-QHCPKHFHSA-N

Compound name

N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(4-hydroxyphenyl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide

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]+	528.20638	216.5
[M+Na]+	550.18832	222.4
[M-H]-	526.19182	230.5
[M+NH4]+	545.23292	222.1
[M+K]+	566.16226	217.4
[M+H-H2O]+	510.19636	208.7
[M+HCOO]-	572.19730	230.4
[M+CH3COO]-	586.21295	224.0
[M+Na-2H]-	548.17377	211.5
[M]+	527.19855	218.9
[M]-	527.19965	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.20638

216.5

[M+Na]+

550.18832

222.4

[M-H]-

526.19182

230.5

[M+NH4]+

545.23292

222.1

[M+K]+

566.16226

217.4

[M+H-H2O]+

510.19636

208.7

[M+HCOO]-

572.19730

230.4

[M+CH3COO]-

586.21295

224.0

[M+Na-2H]-

548.17377

211.5

[M]+

527.19855

218.9

[M]-

527.19965

218.9

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

Chembl225213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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