PubChemLite - Fluocinolone (C21H26F2O6)

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)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O

InChI

InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1

InChIKey

UUOUOERPONYGOS-CLCRDYEYSA-N

Compound name

(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-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]+	413.17702	193.2
[M+Na]+	435.15896	202.3
[M-H]-	411.16246	191.2
[M+NH4]+	430.20356	214.1
[M+K]+	451.13290	196.3
[M+H-H2O]+	395.16700	188.7
[M+HCOO]-	457.16794	196.5
[M+CH3COO]-	471.18359	218.7
[M+Na-2H]-	433.14441	193.7
[M]+	412.16919	188.4
[M]-	412.17029	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.17702

193.2

[M+Na]+

435.15896

202.3

[M-H]-

411.16246

191.2

[M+NH4]+

430.20356

214.1

[M+K]+

451.13290

196.3

[M+H-H2O]+

395.16700

188.7

[M+HCOO]-

457.16794

196.5

[M+CH3COO]-

471.18359

218.7

[M+Na-2H]-

433.14441

193.7

[M]+

412.16919

188.4

[M]-

412.17029

188.4

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

Fluocinolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe