PubChemLite - Lerzeparib (C21H20FN3O2)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CCCN1)C2=CC=C(C=C2)C3=C4CONC(=O)C5=C4C(=CC(=C5)F)N3

InChI

InChI=1S/C21H20FN3O2/c1-21(7-2-8-23-21)13-5-3-12(4-6-13)19-16-11-27-25-20(26)15-9-14(22)10-17(24-19)18(15)16/h3-6,9-10,23-24H,2,7-8,11H2,1H3,(H,25,26)/t21-/m1/s1

InChIKey

FBKICCXLQKLXAZ-OAQYLSRUSA-N

Compound name

6-fluoro-2-[4-[(2R)-2-methylpyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-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]+	366.16124	187.2
[M+Na]+	388.14318	195.8
[M-H]-	364.14668	192.3
[M+NH4]+	383.18778	199.5
[M+K]+	404.11712	190.7
[M+H-H2O]+	348.15122	177.5
[M+HCOO]-	410.15216	197.7
[M+CH3COO]-	424.16781	195.4
[M+Na-2H]-	386.12863	186.5
[M]+	365.15341	180.8
[M]-	365.15451	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.16124

187.2

[M+Na]+

388.14318

195.8

[M-H]-

364.14668

192.3

[M+NH4]+

383.18778

199.5

[M+K]+

404.11712

190.7

[M+H-H2O]+

348.15122

177.5

[M+HCOO]-

410.15216

197.7

[M+CH3COO]-

424.16781

195.4

[M+Na-2H]-

386.12863

186.5

[M]+

365.15341

180.8

[M]-

365.15451

180.8

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

Lerzeparib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe