PubChemLite - Schembl4125757 (C39H35ClN4O)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=CC=CC=C3N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)C(=O)N7CCCC7)C8=CC=C(C=C8)Cl

InChI

InChI=1S/C39H35ClN4O/c40-30-17-12-26(13-18-30)32-19-14-29(39(45)43-22-6-7-23-43)25-33(32)35-21-15-27-24-28(16-20-34(27)41-35)38-42-36-10-4-5-11-37(36)44(38)31-8-2-1-3-9-31/h4-5,10-21,24-25,31H,1-3,6-9,22-23H2

InChIKey

NLECAYDJJAZHCV-UHFFFAOYSA-N

Compound name

[4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone

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]+	611.25722	249.2
[M+Na]+	633.23916	253.3
[M-H]-	609.24266	262.1
[M+NH4]+	628.28376	249.7
[M+K]+	649.21310	242.0
[M+H-H2O]+	593.24720	231.9
[M+HCOO]-	655.24814	253.1
[M+CH3COO]-	669.26379	252.0
[M+Na-2H]-	631.22461	240.1
[M]+	610.24939	245.5
[M]-	610.25049	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.25722

249.2

[M+Na]+

633.23916

253.3

[M-H]-

609.24266

262.1

[M+NH4]+

628.28376

249.7

[M+K]+

649.21310

242.0

[M+H-H2O]+

593.24720

231.9

[M+HCOO]-

655.24814

253.1

[M+CH3COO]-

669.26379

252.0

[M+Na-2H]-

631.22461

240.1

[M]+

610.24939

245.5

[M]-

610.25049

245.5

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

Schembl4125757

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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