PubChemLite - Chembl4525729 (C27H26FN5O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CN=C(C=C1)N2CCN(CC2)C3=NN=C(C4=CC=CC=C43)/C=C/5\C=CC(=CC5=O)F)O

InChI

InChI=1S/C27H26FN5O2/c1-27(2,35)19-8-10-25(29-17-19)32-11-13-33(14-12-32)26-22-6-4-3-5-21(22)23(30-31-26)15-18-7-9-20(28)16-24(18)34/h3-10,15-17,35H,11-14H2,1-2H3/b18-15+

InChIKey

ATHCWDCNLQTFSV-OBGWFSINSA-N

Compound name

(6E)-3-fluoro-6-[[4-[4-[5-(2-hydroxypropan-2-yl)pyridin-2-yl]piperazin-1-yl]phthalazin-1-yl]methylidene]cyclohexa-2,4-dien-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]+	472.21434	219.9
[M+Na]+	494.19628	234.9
[M+NH4]+	489.24088	224.1
[M+K]+	510.17022	226.7
[M-H]-	470.19978	223.6
[M+Na-2H]-	492.18173	227.4
[M]+	471.20651	223.0
[M]-	471.20761	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.21434

219.9

[M+Na]+

494.19628

234.9

[M+NH4]+

489.24088

224.1

[M+K]+

510.17022

226.7

[M-H]-

470.19978

223.6

[M+Na-2H]-

492.18173

227.4

[M]+

471.20651

223.0

[M]-

471.20761

223.0

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

Chembl4525729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe