PubChemLite - Ro09-2593 (C25H30F3N5O3)

Structural Information

Molecular Formula

SMILES

C[C@]\1(CC[C@H]([C@@H](/C1=C\OC)CN2C=NC=N2)COC3=CC=C(C=C3)OC(F)(F)F)CCN4C=CN=C4

InChI

InChI=1S/C25H30F3N5O3/c1-24(9-11-32-12-10-29-17-32)8-7-19(22(23(24)15-34-2)13-33-18-30-16-31-33)14-35-20-3-5-21(6-4-20)36-25(26,27)28/h3-6,10,12,15-19,22H,7-9,11,13-14H2,1-2H3/b23-15+/t19-,22-,24-/m0/s1

InChIKey

KOPKXYKLZPAOLB-CMJWFKJWSA-N

Compound name

1-[[(1S,2E,3S,6R)-3-(2-imidazol-1-ylethyl)-2-(methoxymethylidene)-3-methyl-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]+	506.23735	217.5
[M+Na]+	528.21929	224.1
[M-H]-	504.22279	220.3
[M+NH4]+	523.26389	222.2
[M+K]+	544.19323	217.5
[M+H-H2O]+	488.22733	202.1
[M+HCOO]-	550.22827	228.5
[M+CH3COO]-	564.24392	236.5
[M+Na-2H]-	526.20474	214.3
[M]+	505.22952	217.9
[M]-	505.23062	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.23735

217.5

[M+Na]+

528.21929

224.1

[M-H]-

504.22279

220.3

[M+NH4]+

523.26389

222.2

[M+K]+

544.19323

217.5

[M+H-H2O]+

488.22733

202.1

[M+HCOO]-

550.22827

228.5

[M+CH3COO]-

564.24392

236.5

[M+Na-2H]-

526.20474

214.3

[M]+

505.22952

217.9

[M]-

505.23062

217.9

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

Ro09-2593

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe