PubChemLite - 17,21-dihydroxy-corticosterone (C21H30O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)C(O)O)O)C)O

InChI

InChI=1S/C21H30O6/c1-19-7-5-12(22)9-11(19)3-4-13-14-6-8-21(27,17(24)18(25)26)20(14,2)10-15(23)16(13)19/h9,13-16,18,23,25-27H,3-8,10H2,1-2H3/t13-,14-,15-,16+,19-,20-,21-/m0/s1

InChIKey

AIPUDODNHSFRNT-HRUPCHJUSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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]+	379.21150	188.0
[M+Na]+	401.19344	192.8
[M+NH4]+	396.23804	197.8
[M+K]+	417.16738	186.1
[M-H]-	377.19694	186.2
[M+Na-2H]-	399.17889	187.7
[M]+	378.20367	188.0
[M]-	378.20477	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.21150

188.0

[M+Na]+

401.19344

192.8

[M+NH4]+

396.23804

197.8

[M+K]+

417.16738

186.1

[M-H]-

377.19694

186.2

[M+Na-2H]-

399.17889

187.7

[M]+

378.20367

188.0

[M]-

378.20477

188.0

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

17,21-dihydroxy-corticosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe