6?-hydroxyprednisone (C21H26O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@H](C4=CC(=O)C=C[C@]34C)O

InChI

InChI=1S/C21H26O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,22,24,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,18+,19-,20-,21-/m0/s1

InChIKey

RBABUXAIODUPQG-WTCKOWDJSA-N

Compound name

(6R,8S,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

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]+	375.180216	186.3
[M+Na]+	397.162158	193.6
[M-H]-	373.165664	187.7
[M+NH4]+	392.206763	207.2
[M+K]+	413.136098	188.4
[M+H-H2O]+	357.170200	182.3
[M+HCOO]-	419.171141	193.4
[M+CH3COO]-	433.186791	213.6
[M+Na-2H]-	395.147606	187.4
[M]+	374.17239142	183.3
[M]-	374.17348858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.180216

186.3

[M+Na]+

397.162158

193.6

[M-H]-

373.165664

187.7

[M+NH4]+

392.206763

207.2

[M+K]+

413.136098

188.4

[M+H-H2O]+

357.170200

182.3

[M+HCOO]-

419.171141

193.4

[M+CH3COO]-

433.186791

213.6

[M+Na-2H]-

395.147606

187.4

[M]+

374.17239142

183.3

[M]-

374.17348858

183.3

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

6?-hydroxyprednisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe