PubChemLite - 3h-phenanthro[1,2-d]imidazole-6-carboxylic acid, 4,5,5a,6,7,8,9,9a-octahydro-6,9a-dimethyl-2-(trifluoromethyl)-, methyl ester, (6r,9as)- (C20H23F3N2O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[C@@](C1CCC3=C2C=CC4=C3N=C(N4)C(F)(F)F)(C)C(=O)OC

InChI

InChI=1S/C20H23F3N2O2/c1-18-9-4-10-19(2,17(26)27-3)14(18)8-5-11-12(18)6-7-13-15(11)25-16(24-13)20(21,22)23/h6-7,14H,4-5,8-10H2,1-3H3,(H,24,25)/t14?,18-,19-/m1/s1

InChIKey

IRBOHHHXVNDTPY-JDBFWQQPSA-N

Compound name

methyl (6R,9aS)-6,9a-dimethyl-2-(trifluoromethyl)-4,5,5a,7,8,9-hexahydro-1H-naphtho[2,1-e]benzimidazole-6-carboxylate

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]+	381.17845	192.0
[M+Na]+	403.16039	201.4
[M-H]-	379.16389	190.2
[M+NH4]+	398.20499	209.5
[M+K]+	419.13433	194.7
[M+H-H2O]+	363.16843	181.7
[M+HCOO]-	425.16937	198.9
[M+CH3COO]-	439.18502	199.8
[M+Na-2H]-	401.14584	194.2
[M]+	380.17062	187.5
[M]-	380.17172	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.17845

192.0

[M+Na]+

403.16039

201.4

[M-H]-

379.16389

190.2

[M+NH4]+

398.20499

209.5

[M+K]+

419.13433

194.7

[M+H-H2O]+

363.16843

181.7

[M+HCOO]-

425.16937

198.9

[M+CH3COO]-

439.18502

199.8

[M+Na-2H]-

401.14584

194.2

[M]+

380.17062

187.5

[M]-

380.17172

187.5

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

3h-phenanthro[1,2-d]imidazole-6-carboxylic acid, 4,5,5a,6,7,8,9,9a-octahydro-6,9a-dimethyl-2-(trifluoromethyl)-, methyl ester, (6r,9as)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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