PubChemLite - 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]pyridin-3-yl]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]+	492.22058	226.9
[M+Na]+	514.20252	242.1
[M+NH4]+	509.24712	233.2
[M+K]+	530.17646	233.9
[M-H]-	490.20602	237.1
[M+Na-2H]-	512.18797	235.0
[M]+	491.21275	233.2
[M]-	491.21385	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.22058

226.9

[M+Na]+

514.20252

242.1

[M+NH4]+

509.24712

233.2

[M+K]+

530.17646

233.9

[M-H]-

490.20602

237.1

[M+Na-2H]-

512.18797

235.0

[M]+

491.21275

233.2

[M]-

491.21385

233.2

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