PubChemLite - Chembl4525730 (C27H27F2N5O2)

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(C=C5F)(O)F)O

InChI

InChI=1S/C27H27F2N5O2/c1-26(2,35)19-7-8-24(30-17-19)33-11-13-34(14-12-33)25-21-6-4-3-5-20(21)23(31-32-25)15-18-9-10-27(29,36)16-22(18)28/h3-10,15-17,35-36H,11-14H2,1-2H3/b18-15+

InChIKey

PGKOUFPOSVBYHB-OBGWFSINSA-N

Compound name

(4E)-1,3-difluoro-4-[[4-[4-[5-(2-hydroxypropan-2-yl)pyridin-2-yl]piperazin-1-yl]phthalazin-1-yl]methylidene]cyclohexa-2,5-dien-1-ol

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]+	492.22058	227.8
[M+Na]+	514.20252	234.4
[M-H]-	490.20602	228.8
[M+NH4]+	509.24712	228.6
[M+K]+	530.17646	224.2
[M+H-H2O]+	474.21056	211.1
[M+HCOO]-	536.21150	230.4
[M+CH3COO]-	550.22715	230.8
[M+Na-2H]-	512.18797	228.0
[M]+	491.21275	219.8
[M]-	491.21385	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.22058

227.8

[M+Na]+

514.20252

234.4

[M-H]-

490.20602

228.8

[M+NH4]+

509.24712

228.6

[M+K]+

530.17646

224.2

[M+H-H2O]+

474.21056

211.1

[M+HCOO]-

536.21150

230.4

[M+CH3COO]-

550.22715

230.8

[M+Na-2H]-

512.18797

228.0

[M]+

491.21275

219.8

[M]-

491.21385

219.8

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

Chembl4525730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe