PubChemLite - Ro09-2427 (C23H32F3N3O4S)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H]([C@@H](CC[C@@]1(C)CCS(=O)(=O)C)COC2=CC=C(C=C2)OC(F)(F)F)CN3C=NC=N3

InChI

InChI=1S/C23H32F3N3O4S/c1-4-21-20(13-29-16-27-15-28-29)17(9-10-22(21,2)11-12-34(3,30)31)14-32-18-5-7-19(8-6-18)33-23(24,25)26/h5-8,15-17,20-21H,4,9-14H2,1-3H3/t17-,20-,21+,22-/m0/s1

InChIKey

GVMXCAKOZTYPJP-MVWVFHAYSA-N

Compound name

1-[[(1R,2R,3S,6R)-2-ethyl-3-methyl-3-(2-methylsulfonylethyl)-6-[[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]methyl]-1,2,4-triazole

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]+	504.21385	217.7
[M+Na]+	526.19579	223.8
[M-H]-	502.19929	218.9
[M+NH4]+	521.24039	224.6
[M+K]+	542.16973	218.6
[M+H-H2O]+	486.20383	206.0
[M+HCOO]-	548.20477	223.0
[M+CH3COO]-	562.22042	235.9
[M+Na-2H]-	524.18124	215.5
[M]+	503.20602	219.6
[M]-	503.20712	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.21385

217.7

[M+Na]+

526.19579

223.8

[M-H]-

502.19929

218.9

[M+NH4]+

521.24039

224.6

[M+K]+

542.16973

218.6

[M+H-H2O]+

486.20383

206.0

[M+HCOO]-

548.20477

223.0

[M+CH3COO]-

562.22042

235.9

[M+Na-2H]-

524.18124

215.5

[M]+

503.20602

219.6

[M]-

503.20712

219.6

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

Ro09-2427

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe