PubChemLite - Triamcinolone (C21H27FO6)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O

InChI

InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1

InChIKey

GFNANZIMVAIWHM-OBYCQNJPSA-N

Compound name

(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

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]+	395.18645	191.2
[M+Na]+	417.16839	199.3
[M-H]-	393.17189	190.2
[M+NH4]+	412.21299	212.6
[M+K]+	433.14233	193.6
[M+H-H2O]+	377.17643	187.1
[M+HCOO]-	439.17737	195.5
[M+CH3COO]-	453.19302	214.7
[M+Na-2H]-	415.15384	192.7
[M]+	394.17862	187.0
[M]-	394.17972	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.18645

191.2

[M+Na]+

417.16839

199.3

[M-H]-

393.17189

190.2

[M+NH4]+

412.21299

212.6

[M+K]+

433.14233

193.6

[M+H-H2O]+

377.17643

187.1

[M+HCOO]-

439.17737

195.5

[M+CH3COO]-

453.19302

214.7

[M+Na-2H]-

415.15384

192.7

[M]+

394.17862

187.0

[M]-

394.17972

187.0

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

Triamcinolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe