PubChemLite - Schembl502502 (C29H25ClF2N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)([C@@H](C1CN(C1)C(C2=CC=C(C=C2)Cl)C3=CC=CC(=C3)C#N)C4=CC(=CC(=C4)C5=NNC(=O)O5)F)F

InChI

InChI=1S/C29H25ClF2N4O2/c1-29(2,32)25(20-11-21(13-24(31)12-20)27-34-35-28(37)38-27)22-15-36(16-22)26(18-6-8-23(30)9-7-18)19-5-3-4-17(10-19)14-33/h3-13,22,25-26H,15-16H2,1-2H3,(H,35,37)/t25-,26?/m1/s1

InChIKey

DQKCYKJTBAXWFL-DCWQJPKNSA-N

Compound name

3-[(4-chlorophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile

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]+	535.17068	221.2
[M+Na]+	557.15262	228.7
[M-H]-	533.15612	225.1
[M+NH4]+	552.19722	216.0
[M+K]+	573.12656	223.0
[M+H-H2O]+	517.16066	196.1
[M+HCOO]-	579.16160	223.1
[M+CH3COO]-	593.17725	224.4
[M+Na-2H]-	555.13807	215.2
[M]+	534.16285	222.7
[M]-	534.16395	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.17068

221.2

[M+Na]+

557.15262

228.7

[M-H]-

533.15612

225.1

[M+NH4]+

552.19722

216.0

[M+K]+

573.12656

223.0

[M+H-H2O]+

517.16066

196.1

[M+HCOO]-

579.16160

223.1

[M+CH3COO]-

593.17725

224.4

[M+Na-2H]-

555.13807

215.2

[M]+

534.16285

222.7

[M]-

534.16395

222.7

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

Schembl502502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe