PubChemLite - Talazoparib (C19H14F2N6O)

Structural Information

Molecular Formula

SMILES

CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F

InChI

InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1

InChIKey

HWGQMRYQVZSGDQ-HZPDHXFCSA-N

Compound name

(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-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]+	381.12700	189.1
[M+Na]+	403.10894	204.5
[M+NH4]+	398.15354	193.7
[M+K]+	419.08288	199.1
[M-H]-	379.11244	189.2
[M+Na-2H]-	401.09439	194.4
[M]+	380.11917	191.2
[M]-	380.12027	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.12700

189.1

[M+Na]+

403.10894

204.5

[M+NH4]+

398.15354

193.7

[M+K]+

419.08288

199.1

[M-H]-

379.11244

189.2

[M+Na-2H]-

401.09439

194.4

[M]+

380.11917

191.2

[M]-

380.12027

191.2

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

Talazoparib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe