PubChemLite - Tipifarnib (C27H22Cl2N4O)

Structural Information

Molecular Formula

SMILES

CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N

InChI

InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1

InChIKey

PLHJCIYEEKOWNM-HHHXNRCGSA-N

Compound name

6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one

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]+	489.12435	222.0
[M+Na]+	511.10629	234.0
[M-H]-	487.10979	231.5
[M+NH4]+	506.15089	228.9
[M+K]+	527.08023	223.6
[M+H-H2O]+	471.11433	209.6
[M+HCOO]-	533.11527	230.8
[M+CH3COO]-	547.13092	230.0
[M+Na-2H]-	509.09174	222.3
[M]+	488.11652	227.5
[M]-	488.11762	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.12435

222.0

[M+Na]+

511.10629

234.0

[M-H]-

487.10979

231.5

[M+NH4]+

506.15089

228.9

[M+K]+

527.08023

223.6

[M+H-H2O]+

471.11433

209.6

[M+HCOO]-

533.11527

230.8

[M+CH3COO]-

547.13092

230.0

[M+Na-2H]-

509.09174

222.3

[M]+

488.11652

227.5

[M]-

488.11762

227.5

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

Tipifarnib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe