PubChemLite - Chembl376144 (C33H39N5O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)NCCN5CCOCC5)N=C2C6=COC=C6

InChI

InChI=1S/C33H39N5O5/c39-27-9-6-23(7-10-27)20-29(33(41)34-13-14-37-15-18-42-19-16-37)36-32(40)24-8-11-30-28(21-24)35-31(25-12-17-43-22-25)38(30)26-4-2-1-3-5-26/h6-12,17,21-22,26,29,39H,1-5,13-16,18-20H2,(H,34,41)(H,36,40)/t29-/m0/s1

InChIKey

KKRCJSCABVJFJG-LJAQVGFWSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-(4-hydroxyphenyl)-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]+	586.30238	231.4
[M+Na]+	608.28432	229.0
[M-H]-	584.28782	242.4
[M+NH4]+	603.32892	228.8
[M+K]+	624.25826	226.3
[M+H-H2O]+	568.29236	219.2
[M+HCOO]-	630.29330	239.9
[M+CH3COO]-	644.30895	234.2
[M+Na-2H]-	606.26977	225.7
[M]+	585.29455	227.3
[M]-	585.29565	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.30238

231.4

[M+Na]+

608.28432

229.0

[M-H]-

584.28782

242.4

[M+NH4]+

603.32892

228.8

[M+K]+

624.25826

226.3

[M+H-H2O]+

568.29236

219.2

[M+HCOO]-

630.29330

239.9

[M+CH3COO]-

644.30895

234.2

[M+Na-2H]-

606.26977

225.7

[M]+

585.29455

227.3

[M]-

585.29565

227.3

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

Chembl376144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe