PubChemLite - 18-hydroxycorticosterone (C21H30O5)

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@@H]4C(=O)CO)CO)O

InChI

InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

InChIKey

HFSXHZZDNDGLQN-ZVIOFETBSA-N

Compound name

(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	363.21660	187.6
[M+Na]+	385.19854	191.7
[M-H]-	361.20204	187.8
[M+NH4]+	380.24314	206.7
[M+K]+	401.17248	186.2
[M+H-H2O]+	345.20658	182.8
[M+HCOO]-	407.20752	193.0
[M+CH3COO]-	421.22317	211.2
[M+Na-2H]-	383.18399	186.2
[M]+	362.20877	181.1
[M]-	362.20987	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.21660

187.6

[M+Na]+

385.19854

191.7

[M-H]-

361.20204

187.8

[M+NH4]+

380.24314

206.7

[M+K]+

401.17248

186.2

[M+H-H2O]+

345.20658

182.8

[M+HCOO]-

407.20752

193.0

[M+CH3COO]-

421.22317

211.2

[M+Na-2H]-

383.18399

186.2

[M]+

362.20877

181.1

[M]-

362.20987

181.1

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

18-hydroxycorticosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe