PubChemLite - Schembl7011217 (C35H40N6O4)

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)NCCN6CCCC6)N=C2C7=COC=C7

InChI

InChI=1S/C35H40N6O4/c42-27-9-10-29-28(20-27)25(21-37-29)19-31(35(44)36-13-16-40-14-4-5-15-40)39-34(43)23-8-11-32-30(18-23)38-33(24-12-17-45-22-24)41(32)26-6-2-1-3-7-26/h8-12,17-18,20-22,26,31,37,42H,1-7,13-16,19H2,(H,36,44)(H,39,43)/t31-/m0/s1

InChIKey

CDHMGAOISACRLL-HKBQPEDESA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-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]+	609.31838	225.8
[M+Na]+	631.30032	225.0
[M-H]-	607.30382	238.0
[M+NH4]+	626.34492	227.3
[M+K]+	647.27426	221.2
[M+H-H2O]+	591.30836	216.9
[M+HCOO]-	653.30930	236.5
[M+CH3COO]-	667.32495	229.7
[M+Na-2H]-	629.28577	217.1
[M]+	608.31055	224.1
[M]-	608.31165	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.31838

225.8

[M+Na]+

631.30032

225.0

[M-H]-

607.30382

238.0

[M+NH4]+

626.34492

227.3

[M+K]+

647.27426

221.2

[M+H-H2O]+

591.30836

216.9

[M+HCOO]-

653.30930

236.5

[M+CH3COO]-

667.32495

229.7

[M+Na-2H]-

629.28577

217.1

[M]+

608.31055

224.1

[M]-

608.31165

224.1

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

Schembl7011217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe