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	188.4
[M+Na]+	417.16839	193.9
[M+NH4]+	412.21299	198.9
[M+K]+	433.14233	185.0
[M-H]-	393.17189	185.5
[M+Na-2H]-	415.15384	190.0
[M]+	394.17862	188.4
[M]-	394.17972	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.18645

188.4

[M+Na]+

417.16839

193.9

[M+NH4]+

412.21299

198.9

[M+K]+

433.14233

185.0

[M-H]-

393.17189

185.5

[M+Na-2H]-

415.15384

190.0

[M]+

394.17862

188.4

[M]-

394.17972

188.4

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