PubChemLite - Ro09-2684 (C22H28F3N3O3S)

Structural Information

Molecular Formula

SMILES

C[C@]\1(CC[C@H]([C@@H](/C1=C\O)CN2C=NC=N2)COC3=CC=C(C=C3)OC(F)(F)F)CCSC

InChI

InChI=1S/C22H28F3N3O3S/c1-21(9-10-32-2)8-7-16(19(20(21)12-29)11-28-15-26-14-27-28)13-30-17-3-5-18(6-4-17)31-22(23,24)25/h3-6,12,14-16,19,29H,7-11,13H2,1-2H3/b20-12+/t16-,19-,21-/m0/s1

InChIKey

ITUFUJLYOIWGIB-ARXLQFRPSA-N

Compound name

(E)-[(2S,5R,6S)-2-methyl-2-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-ylmethyl)-5-[[4-(trifluoromethoxy)phenoxy]methyl]cyclohexylidene]methanol

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]+	472.18764	209.5
[M+Na]+	494.16958	215.6
[M-H]-	470.17308	209.3
[M+NH4]+	489.21418	217.1
[M+K]+	510.14352	208.9
[M+H-H2O]+	454.17762	197.6
[M+HCOO]-	516.17856	214.9
[M+CH3COO]-	530.19421	228.0
[M+Na-2H]-	492.15503	205.6
[M]+	471.17981	209.1
[M]-	471.18091	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.18764

209.5

[M+Na]+

494.16958

215.6

[M-H]-

470.17308

209.3

[M+NH4]+

489.21418

217.1

[M+K]+

510.14352

208.9

[M+H-H2O]+

454.17762

197.6

[M+HCOO]-

516.17856

214.9

[M+CH3COO]-

530.19421

228.0

[M+Na-2H]-

492.15503

205.6

[M]+

471.17981

209.1

[M]-

471.18091

209.1

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

Ro09-2684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe