PubChemLite - Schembl4257096 (C30H26F2N6O)

Structural Information

Molecular Formula

SMILES

CC(C)(C(C1CN(C1)C(C2=CC=C(C=C2)C#N)C3=CC=CC(=C3)C4=NN=C(O4)N)C5=CC(=CC(=C5)C#N)F)F

InChI

InChI=1S/C30H26F2N6O/c1-30(2,32)26(23-10-19(15-34)11-25(31)13-23)24-16-38(17-24)27(20-8-6-18(14-33)7-9-20)21-4-3-5-22(12-21)28-36-37-29(35)39-28/h3-13,24,26-27H,16-17H2,1-2H3,(H2,35,37)

InChIKey

AKSVEYGFHNXCSL-UHFFFAOYSA-N

Compound name

3-[1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile

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]+	525.22088	213.9
[M+Na]+	547.20282	219.3
[M-H]-	523.20632	215.0
[M+NH4]+	542.24742	208.9
[M+K]+	563.17676	215.4
[M+H-H2O]+	507.21086	188.1
[M+HCOO]-	569.21180	216.1
[M+CH3COO]-	583.22745	214.0
[M+Na-2H]-	545.18827	207.2
[M]+	524.21305	207.6
[M]-	524.21415	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.22088

213.9

[M+Na]+

547.20282

219.3

[M-H]-

523.20632

215.0

[M+NH4]+

542.24742

208.9

[M+K]+

563.17676

215.4

[M+H-H2O]+

507.21086

188.1

[M+HCOO]-

569.21180

216.1

[M+CH3COO]-

583.22745

214.0

[M+Na-2H]-

545.18827

207.2

[M]+

524.21305

207.6

[M]-

524.21415

207.6

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

Schembl4257096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe