PubChemLite - Schembl4130416 (C33H27ClN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C33H27ClN4O3/c1-19-30(31(37-41-19)20-7-12-24(34)13-8-20)27-15-9-21-17-22(10-14-26(21)35-27)32-36-28-18-23(33(39)40)11-16-29(28)38(32)25-5-3-2-4-6-25/h7-18,25H,2-6H2,1H3,(H,39,40)

InChIKey

BZKCZUAHPXDMAR-UHFFFAOYSA-N

Compound name

2-[2-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-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]+	563.18448	235.8
[M+Na]+	585.16642	244.8
[M-H]-	561.16992	248.3
[M+NH4]+	580.21102	237.8
[M+K]+	601.14036	236.4
[M+H-H2O]+	545.17446	222.1
[M+HCOO]-	607.17540	243.1
[M+CH3COO]-	621.19105	241.8
[M+Na-2H]-	583.15187	230.4
[M]+	562.17665	239.6
[M]-	562.17775	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.18448

235.8

[M+Na]+

585.16642

244.8

[M-H]-

561.16992

248.3

[M+NH4]+

580.21102

237.8

[M+K]+

601.14036

236.4

[M+H-H2O]+

545.17446

222.1

[M+HCOO]-

607.17540

243.1

[M+CH3COO]-

621.19105

241.8

[M+Na-2H]-

583.15187

230.4

[M]+

562.17665

239.6

[M]-

562.17775

239.6

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

Schembl4130416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe