PubChemLite - 6beta-hydroxycortisol (C21H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O6/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/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1

InChIKey

GNFTWPCIRXSCQF-UJXAPRPESA-N

Compound name

(6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-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	187.8
[M+Na]+	401.19344	193.4
[M+NH4]+	396.23804	197.8
[M+K]+	417.16738	186.1
[M-H]-	377.19694	186.3
[M+Na-2H]-	399.17889	187.7
[M]+	378.20367	188.1
[M]-	378.20477	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.21150

187.8

[M+Na]+

401.19344

193.4

[M+NH4]+

396.23804

197.8

[M+K]+

417.16738

186.1

[M-H]-

377.19694

186.3

[M+Na-2H]-

399.17889

187.7

[M]+

378.20367

188.1

[M]-

378.20477

188.1

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

6beta-hydroxycortisol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe