PubChemLite - Lonafarnib (C27H31Br2ClN4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC(=O)N2CCC(CC2)[C@@H]3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N

InChI

InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1

InChIKey

DHMTURDWPRKSOA-RUZDIDTESA-N

Compound name

4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

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]+	637.05751	207.4
[M+Na]+	659.03945	201.8
[M+NH4]+	654.08405	207.8
[M+K]+	675.01339	206.6
[M-H]-	635.04295	209.2
[M+Na-2H]-	657.02490	205.9
[M]+	636.04968	206.3
[M]-	636.05078	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.05751

207.4

[M+Na]+

659.03945

201.8

[M+NH4]+

654.08405

207.8

[M+K]+

675.01339

206.6

[M-H]-

635.04295

209.2

[M+Na-2H]-

657.02490

205.9

[M]+

636.04968

206.3

[M]-

636.05078

206.3

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

Lonafarnib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe