PubChemLite - Schembl5770840 (C33H38N6O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCNC(=O)[C@H](CC1=CNC2=C1C=C(C=C2)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C33H38N6O4/c1-38(2)14-13-34-33(42)29(17-23-19-35-27-10-9-25(40)18-26(23)27)37-32(41)21-8-11-30-28(16-21)36-31(22-12-15-43-20-22)39(30)24-6-4-3-5-7-24/h8-12,15-16,18-20,24,29,35,40H,3-7,13-14,17H2,1-2H3,(H,34,42)(H,37,41)/t29-/m0/s1

InChIKey

JRDUURDICGSYDS-LJAQVGFWSA-N

Compound name

1-cyclohexyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-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]+	583.30278	229.9
[M+Na]+	605.28472	230.3
[M-H]-	581.28822	241.1
[M+NH4]+	600.32932	232.5
[M+K]+	621.25866	227.3
[M+H-H2O]+	565.29276	220.2
[M+HCOO]-	627.29370	244.4
[M+CH3COO]-	641.30935	234.6
[M+Na-2H]-	603.27017	225.2
[M]+	582.29495	231.4
[M]-	582.29605	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.30278

229.9

[M+Na]+

605.28472

230.3

[M-H]-

581.28822

241.1

[M+NH4]+

600.32932

232.5

[M+K]+

621.25866

227.3

[M+H-H2O]+

565.29276

220.2

[M+HCOO]-

627.29370

244.4

[M+CH3COO]-

641.30935

234.6

[M+Na-2H]-

603.27017

225.2

[M]+

582.29495

231.4

[M]-

582.29605

231.4

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

Schembl5770840

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe