Chembl3527333 (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(=O)C=C5F)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)24(30-31-26)15-18-7-9-20(34)16-23(18)28/h3-10,15-17,35H,11-14H2,1-2H3/b18-15+

InChIKey

QYFODLVBFWLKOP-OBGWFSINSA-N

Compound name

(4E)-3-fluoro-4-[[4-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazin-1-yl]methylidene]cyclohexa-2,5-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]+	472.214336	224.0
[M+Na]+	494.196278	229.9
[M-H]-	470.199784	227.1
[M+NH4]+	489.240883	224.0
[M+K]+	510.170218	219.8
[M+H-H2O]+	454.204320	207.9
[M+HCOO]-	516.205261	229.1
[M+CH3COO]-	530.220911	227.7
[M+Na-2H]-	492.181726	223.9
[M]+	471.20651142	217.3
[M]-	471.20760858	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.214336

224.0

[M+Na]+

494.196278

229.9

[M-H]-

470.199784

227.1

[M+NH4]+

489.240883

224.0

[M+K]+

510.170218

219.8

[M+H-H2O]+

454.204320

207.9

[M+HCOO]-

516.205261

229.1

[M+CH3COO]-

530.220911

227.7

[M+Na-2H]-

492.181726

223.9

[M]+

471.20651142

217.3

[M]-

471.20760858

217.3

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

Chembl3527333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe