PubChemLite - Dexamethasone (C22H29FO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C

InChI

InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

InChIKey

UREBDLICKHMUKA-CXSFZGCWSA-N

Compound name

(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-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]+	393.20718	191.7
[M+Na]+	415.18912	200.0
[M-H]-	391.19262	191.9
[M+NH4]+	410.23372	214.0
[M+K]+	431.16306	194.0
[M+H-H2O]+	375.19716	187.0
[M+HCOO]-	437.19810	197.2
[M+CH3COO]-	451.21375	217.3
[M+Na-2H]-	413.17457	192.6
[M]+	392.19935	187.9
[M]-	392.20045	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.20718

191.7

[M+Na]+

415.18912

200.0

[M-H]-

391.19262

191.9

[M+NH4]+

410.23372

214.0

[M+K]+

431.16306

194.0

[M+H-H2O]+

375.19716

187.0

[M+HCOO]-

437.19810

197.2

[M+CH3COO]-

451.21375

217.3

[M+Na-2H]-

413.17457

192.6

[M]+

392.19935

187.9

[M]-

392.20045

187.9

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

Dexamethasone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe