PubChemLite - Schembl14032631 (C35H40N6O5)

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)NCCN6CCOCC6)N=C2C7=COC=C7

InChI

InChI=1S/C35H40N6O5/c42-27-7-8-29-28(20-27)25(21-37-29)19-31(35(44)36-11-12-40-13-16-45-17-14-40)39-34(43)23-6-9-32-30(18-23)38-33(24-10-15-46-22-24)41(32)26-4-2-1-3-5-26/h6-10,15,18,20-22,26,31,37,42H,1-5,11-14,16-17,19H2,(H,36,44)(H,39,43)/t31-/m0/s1

InChIKey

UDUDVSQQEIMVFC-HKBQPEDESA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-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]+	625.31328	230.3
[M+Na]+	647.29522	228.9
[M-H]-	623.29872	241.4
[M+NH4]+	642.33982	227.4
[M+K]+	663.26916	225.8
[M+H-H2O]+	607.30326	220.0
[M+HCOO]-	669.30420	237.5
[M+CH3COO]-	683.31985	233.0
[M+Na-2H]-	645.28067	223.5
[M]+	624.30545	227.6
[M]-	624.30655	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.31328

230.3

[M+Na]+

647.29522

228.9

[M-H]-

623.29872

241.4

[M+NH4]+

642.33982

227.4

[M+K]+

663.26916

225.8

[M+H-H2O]+

607.30326

220.0

[M+HCOO]-

669.30420

237.5

[M+CH3COO]-

683.31985

233.0

[M+Na-2H]-

645.28067

223.5

[M]+

624.30545

227.6

[M]-

624.30655

227.6

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

Schembl14032631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe