PubChemLite - Chembl207358 (C32H35F2N7O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)CN2C(=O)N(C=N2)C3=CC=C(C=C3)CN(C)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C32H35F2N7O2/c1-31(2,3)25-9-5-24(6-10-25)17-41-30(42)40(22-37-41)27-12-7-23(8-13-27)16-38(4)18-32(43,19-39-21-35-20-36-39)28-14-11-26(33)15-29(28)34/h5-15,20-22,43H,16-19H2,1-4H3

InChIKey

VFRYARUWEZEMMO-UHFFFAOYSA-N

Compound name

2-[(4-tert-butylphenyl)methyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-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]+	588.28932	241.0
[M+Na]+	610.27126	247.8
[M-H]-	586.27476	248.7
[M+NH4]+	605.31586	238.8
[M+K]+	626.24520	239.2
[M+H-H2O]+	570.27930	225.6
[M+HCOO]-	632.28024	252.2
[M+CH3COO]-	646.29589	258.6
[M+Na-2H]-	608.25671	238.7
[M]+	587.28149	243.8
[M]-	587.28259	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.28932

241.0

[M+Na]+

610.27126

247.8

[M-H]-

586.27476

248.7

[M+NH4]+

605.31586

238.8

[M+K]+

626.24520

239.2

[M+H-H2O]+

570.27930

225.6

[M+HCOO]-

632.28024

252.2

[M+CH3COO]-

646.29589

258.6

[M+Na-2H]-

608.25671

238.7

[M]+

587.28149

243.8

[M]-

587.28259

243.8

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

Chembl207358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe