Schembl4120062 (C28H26N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O

InChI

InChI=1S/C28H26N4O2S/c1-16-26(35-17(2)29-16)23-12-8-18-14-19(9-11-22(18)30-23)27-31-24-15-20(28(33)34)10-13-25(24)32(27)21-6-4-3-5-7-21/h8-15,21H,3-7H2,1-2H3,(H,33,34)

InChIKey

AWUOFHKEIYORIK-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

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]+	483.184916	216.9
[M+Na]+	505.166858	227.1
[M-H]-	481.170364	226.7
[M+NH4]+	500.211463	224.6
[M+K]+	521.140798	218.4
[M+H-H2O]+	465.174900	207.0
[M+HCOO]-	527.175841	226.8
[M+CH3COO]-	541.191491	224.7
[M+Na-2H]-	503.152306	212.2
[M]+	482.17709142	220.4
[M]-	482.17818858	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.184916

216.9

[M+Na]+

505.166858

227.1

[M-H]-

481.170364

226.7

[M+NH4]+

500.211463

224.6

[M+K]+

521.140798

218.4

[M+H-H2O]+

465.174900

207.0

[M+HCOO]-

527.175841

226.8

[M+CH3COO]-

541.191491

224.7

[M+Na-2H]-

503.152306

212.2

[M]+

482.17709142

220.4

[M]-

482.17818858

220.4

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

Schembl4120062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe