14,17,21-trihydroxypregn-4-ene-3,20-dione (C21H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O5/c1-18-7-5-14(23)11-13(18)3-4-16-15(18)6-8-19(2)20(16,25)9-10-21(19,26)17(24)12-22/h11,15-16,22,25-26H,3-10,12H2,1-2H3/t15-,16+,18-,19-,20+,21-/m0/s1

InChIKey

NBOPGWCQYLBUPH-FHBGEGHHSA-N

Compound name

(8R,9S,10R,13S,14R,17R)-14,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[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]+	363.216596	188.3
[M+Na]+	385.198538	194.3
[M-H]-	361.202044	188.9
[M+NH4]+	380.243143	211.1
[M+K]+	401.172478	188.7
[M+H-H2O]+	345.206580	183.9
[M+HCOO]-	407.207521	193.7
[M+CH3COO]-	421.223171	209.6
[M+Na-2H]-	383.183986	190.0
[M]+	362.20877142	182.8
[M]-	362.20986858	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.216596

188.3

[M+Na]+

385.198538

194.3

[M-H]-

361.202044

188.9

[M+NH4]+

380.243143

211.1

[M+K]+

401.172478

188.7

[M+H-H2O]+

345.206580

183.9

[M+HCOO]-

407.207521

193.7

[M+CH3COO]-

421.223171

209.6

[M+Na-2H]-

383.183986

190.0

[M]+

362.20877142

182.8

[M]-

362.20986858

182.8

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

14,17,21-trihydroxypregn-4-ene-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe