PubChemLite - Schembl13904956 (C40H38FN5O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)N(C(=N3)C4=C(C=C5C(=C4)C=CC(=N5)C6=CC=CC=C6C7=CC=CC=C7)F)C8CCCCC8

InChI

InChI=1S/C40H38FN5O/c1-44-20-22-45(23-21-44)40(47)29-17-19-38-37(25-29)43-39(46(38)30-12-6-3-7-13-30)33-24-28-16-18-35(42-36(28)26-34(33)41)32-15-9-8-14-31(32)27-10-4-2-5-11-27/h2,4-5,8-11,14-19,24-26,30H,3,6-7,12-13,20-23H2,1H3

InChIKey

KKPLFFNQEPWWMW-UHFFFAOYSA-N

Compound name

[1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

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]+	624.31328	256.8
[M+Na]+	646.29522	259.5
[M-H]-	622.29872	266.2
[M+NH4]+	641.33982	252.3
[M+K]+	662.26916	247.2
[M+H-H2O]+	606.30326	236.2
[M+HCOO]-	668.30420	259.5
[M+CH3COO]-	682.31985	257.2
[M+Na-2H]-	644.28067	248.8
[M]+	623.30545	247.9
[M]-	623.30655	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.31328

256.8

[M+Na]+

646.29522

259.5

[M-H]-

622.29872

266.2

[M+NH4]+

641.33982

252.3

[M+K]+

662.26916

247.2

[M+H-H2O]+

606.30326

236.2

[M+HCOO]-

668.30420

259.5

[M+CH3COO]-

682.31985

257.2

[M+Na-2H]-

644.28067

248.8

[M]+

623.30545

247.9

[M]-

623.30655

247.9

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

Schembl13904956

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe