PubChemLite - 18-hydroxy-11-deoxycortisol (C21H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O5/c1-19-7-4-14(24)10-13(19)2-3-15-16(19)5-8-20(12-23)17(15)6-9-21(20,26)18(25)11-22/h10,15-17,22-23,26H,2-9,11-12H2,1H3/t15-,16+,17+,19+,20-,21+/m1/s1

InChIKey

TXZGUJHXOGBBMR-OHXCOFTBSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-hydroxy-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]+	363.21660	188.6
[M+Na]+	385.19854	193.2
[M-H]-	361.20204	188.8
[M+NH4]+	380.24314	209.4
[M+K]+	401.17248	187.5
[M+H-H2O]+	345.20658	183.8
[M+HCOO]-	407.20752	194.0
[M+CH3COO]-	421.22317	209.6
[M+Na-2H]-	383.18399	189.0
[M]+	362.20877	182.3
[M]-	362.20987	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.21660

188.6

[M+Na]+

385.19854

193.2

[M-H]-

361.20204

188.8

[M+NH4]+

380.24314

209.4

[M+K]+

401.17248

187.5

[M+H-H2O]+

345.20658

183.8

[M+HCOO]-

407.20752

194.0

[M+CH3COO]-

421.22317

209.6

[M+Na-2H]-

383.18399

189.0

[M]+

362.20877

182.3

[M]-

362.20987

182.3

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

18-hydroxy-11-deoxycortisol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe