PubChemLite - 6beta-hydroxycortisone (C21H28O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O

InChI

InChI=1S/C21H28O6/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/h7,12-13,15,18,22,24,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,18+,19-,20-,21-/m0/s1

InChIKey

BCHHPSBWEQCAPG-WTCKOWDJSA-N

Compound name

(6R,8S,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[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]+	377.19588	187.3
[M+Na]+	399.17782	193.5
[M+NH4]+	394.22242	197.4
[M+K]+	415.15176	185.8
[M-H]-	375.18132	186.1
[M+Na-2H]-	397.16327	187.7
[M]+	376.18805	187.8
[M]-	376.18915	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.19588

187.3

[M+Na]+

399.17782

193.5

[M+NH4]+

394.22242

197.4

[M+K]+

415.15176

185.8

[M-H]-

375.18132

186.1

[M+Na-2H]-

397.16327

187.7

[M]+

376.18805

187.8

[M]-

376.18915

187.8

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

6beta-hydroxycortisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe