PubChemLite - Ro09-2473 (C25H32F3N5O2)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H]([C@@H](CC[C@@]1(C)CCN2C=CN=C2)COC3=CC=C(C=C3)OC(F)(F)F)CN4C=NC=N4

InChI

InChI=1S/C25H32F3N5O2/c1-3-23-22(14-33-18-30-16-31-33)19(8-9-24(23,2)10-12-32-13-11-29-17-32)15-34-20-4-6-21(7-5-20)35-25(26,27)28/h4-7,11,13,16-19,22-23H,3,8-10,12,14-15H2,1-2H3/t19-,22-,23+,24-/m0/s1

InChIKey

NJWUREIJLLXXSR-LSUHJGNXSA-N

Compound name

1-[[(1R,2R,3S,6R)-2-ethyl-3-(2-imidazol-1-ylethyl)-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]+	492.25810	215.4
[M+Na]+	514.24004	222.0
[M-H]-	490.24354	218.2
[M+NH4]+	509.28464	220.9
[M+K]+	530.21398	215.2
[M+H-H2O]+	474.24808	200.0
[M+HCOO]-	536.24902	226.2
[M+CH3COO]-	550.26467	235.7
[M+Na-2H]-	512.22549	212.0
[M]+	491.25027	215.3
[M]-	491.25137	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.25810

215.4

[M+Na]+

514.24004

222.0

[M-H]-

490.24354

218.2

[M+NH4]+

509.28464

220.9

[M+K]+

530.21398

215.2

[M+H-H2O]+

474.24808

200.0

[M+HCOO]-

536.24902

226.2

[M+CH3COO]-

550.26467

235.7

[M+Na-2H]-

512.22549

212.0

[M]+

491.25027

215.3

[M]-

491.25137

215.3

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

Ro09-2473

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe