PubChemLite - Simmiparib (C23H18F4N6O2)

Structural Information

Molecular Formula

SMILES

CC1CN(CC2=NN=C(N12)C(F)(F)F)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F

InChI

InChI=1S/C23H18F4N6O2/c1-12-10-32(11-19-29-31-22(33(12)19)23(25,26)27)21(35)16-8-13(6-7-17(16)24)9-18-14-4-2-3-5-15(14)20(34)30-28-18/h2-8,12H,9-11H2,1H3,(H,30,34)

InChIKey

QNQFPYADHVFRKQ-UHFFFAOYSA-N

Compound name

4-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-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]+	487.15001	220.3
[M+Na]+	509.13195	231.7
[M-H]-	485.13545	219.2
[M+NH4]+	504.17655	222.5
[M+K]+	525.10589	220.9
[M+H-H2O]+	469.13999	204.5
[M+HCOO]-	531.14093	225.1
[M+CH3COO]-	545.15658	225.2
[M+Na-2H]-	507.11740	219.1
[M]+	486.14218	216.7
[M]-	486.14328	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.15001

220.3

[M+Na]+

509.13195

231.7

[M-H]-

485.13545

219.2

[M+NH4]+

504.17655

222.5

[M+K]+

525.10589

220.9

[M+H-H2O]+

469.13999

204.5

[M+HCOO]-

531.14093

225.1

[M+CH3COO]-

545.15658

225.2

[M+Na-2H]-

507.11740

219.1

[M]+

486.14218

216.7

[M]-

486.14328

216.7

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

Simmiparib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe