PubChemLite - Ro09-2474 (C26H34F3N5O2S)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H]([C@@H](CC[C@@]1(C)CCSC2=NC=CN2C)COC3=CC=C(C=C3)OC(F)(F)F)CN4C=NC=N4

InChI

InChI=1S/C26H34F3N5O2S/c1-4-23-22(15-34-18-30-17-32-34)19(16-35-20-5-7-21(8-6-20)36-26(27,28)29)9-10-25(23,2)11-14-37-24-31-12-13-33(24)3/h5-8,12-13,17-19,22-23H,4,9-11,14-16H2,1-3H3/t19-,22-,23+,25-/m0/s1

InChIKey

JBTZWTRETLPWQT-DLRXVWRPSA-N

Compound name

1-[[(1R,2R,3S,6R)-2-ethyl-3-methyl-3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-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]+	538.24578	224.4
[M+Na]+	560.22772	232.3
[M-H]-	536.23122	227.6
[M+NH4]+	555.27232	229.5
[M+K]+	576.20166	225.1
[M+H-H2O]+	520.23576	211.0
[M+HCOO]-	582.23670	230.9
[M+CH3COO]-	596.25235	242.8
[M+Na-2H]-	558.21317	218.2
[M]+	537.23795	227.9
[M]-	537.23905	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.24578

224.4

[M+Na]+

560.22772

232.3

[M-H]-

536.23122

227.6

[M+NH4]+

555.27232

229.5

[M+K]+

576.20166

225.1

[M+H-H2O]+

520.23576

211.0

[M+HCOO]-

582.23670

230.9

[M+CH3COO]-

596.25235

242.8

[M+Na-2H]-

558.21317

218.2

[M]+

537.23795

227.9

[M]-

537.23905

227.9

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

Ro09-2474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe