PubChemLite - Ro09-2711 (C23H30F3N3O4)

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)CCOC

InChI

InChI=1S/C23H30F3N3O4/c1-22(10-11-30-2)9-8-17(20(21(22)14-31-3)12-29-16-27-15-28-29)13-32-18-4-6-19(7-5-18)33-23(24,25)26/h4-7,14-17,20H,8-13H2,1-3H3/b21-14+/t17-,20-,22-/m0/s1

InChIKey

CMTVGFFFYUZPIM-WKNGUNEDSA-N

Compound name

1-[[(1S,2E,3S,6R)-3-(2-methoxyethyl)-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]+	470.22612	212.0
[M+Na]+	492.20806	217.6
[M-H]-	468.21156	213.1
[M+NH4]+	487.25266	219.5
[M+K]+	508.18200	212.8
[M+H-H2O]+	452.21610	198.4
[M+HCOO]-	514.21704	223.1
[M+CH3COO]-	528.23269	232.0
[M+Na-2H]-	490.19351	210.0
[M]+	469.21829	212.4
[M]-	469.21939	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.22612

212.0

[M+Na]+

492.20806

217.6

[M-H]-

468.21156

213.1

[M+NH4]+

487.25266

219.5

[M+K]+

508.18200

212.8

[M+H-H2O]+

452.21610

198.4

[M+HCOO]-

514.21704

223.1

[M+CH3COO]-

528.23269

232.0

[M+Na-2H]-

490.19351

210.0

[M]+

469.21829

212.4

[M]-

469.21939

212.4

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

Ro09-2711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe