Chembl4525727 (C27H27F2N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CN=C(C=C1)N2CCN(CC2)C3=NN=C(C4=CC=CC=C43)CC5=CC=C(C6C5(O6)F)F)O

InChI

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

InChIKey

IDHFQEDBZLLBPK-UHFFFAOYSA-N

Compound name

2-[6-[4-[4-[(1,5-difluoro-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-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]+	492.220576	235.5
[M+Na]+	514.202518	244.7
[M-H]-	490.206024	239.0
[M+NH4]+	509.247123	232.6
[M+K]+	530.176458	236.4
[M+H-H2O]+	474.210560	219.3
[M+HCOO]-	536.211501	239.0
[M+CH3COO]-	550.227151	238.7
[M+Na-2H]-	512.187966	236.1
[M]+	491.21275142	233.7
[M]-	491.21384858	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.220576

235.5

[M+Na]+

514.202518

244.7

[M-H]-

490.206024

239.0

[M+NH4]+

509.247123

232.6

[M+K]+

530.176458

236.4

[M+H-H2O]+

474.210560

219.3

[M+HCOO]-

536.211501

239.0

[M+CH3COO]-

550.227151

238.7

[M+Na-2H]-

512.187966

236.1

[M]+

491.21275142

233.7

[M]-

491.21384858

233.7

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

Chembl4525727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe