PubChemLite - 18-hydroxycortisol (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)CO)O)CO)O

InChI

InChI=1S/C21H30O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,14-16,18,22-23,25,27H,2-7,9-11H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1

InChIKey

HESFZGWRDUVOMS-FJNAKSJRSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-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	190.6
[M+Na]+	401.19344	195.5
[M-H]-	377.19694	189.7
[M+NH4]+	396.23804	210.3
[M+K]+	417.16738	190.1
[M+H-H2O]+	361.20148	186.7
[M+HCOO]-	423.20242	194.6
[M+CH3COO]-	437.21807	211.3
[M+Na-2H]-	399.17889	190.8
[M]+	378.20367	184.8
[M]-	378.20477	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.21150

190.6

[M+Na]+

401.19344

195.5

[M-H]-

377.19694

189.7

[M+NH4]+

396.23804

210.3

[M+K]+

417.16738

190.1

[M+H-H2O]+

361.20148

186.7

[M+HCOO]-

423.20242

194.6

[M+CH3COO]-

437.21807

211.3

[M+Na-2H]-

399.17889

190.8

[M]+

378.20367

184.8

[M]-

378.20477

184.8

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

18-hydroxycortisol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe