11b,17a,21-trihydroxypreg-nenolone (C21H32O5)

Structural Information

Molecular Formula

SMILES

CC12CCC(CC1=CCC3C2C(CC4(C3CC[C@@]4(C(=O)CO)O)C)O)O

InChI

InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13?,14?,15?,16?,18?,19?,20?,21-/m0/s1

InChIKey

HAFVWTUQBYRPOB-QGGNSXJXSA-N

Compound name

2-hydroxy-1-[(17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

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]+	365.232256	189.5
[M+Na]+	387.214198	194.3
[M-H]-	363.217704	188.7
[M+NH4]+	382.258803	210.0
[M+K]+	403.188138	188.7
[M+H-H2O]+	347.222240	185.5
[M+HCOO]-	409.223181	193.2
[M+CH3COO]-	423.238831	209.6
[M+Na-2H]-	385.199646	189.1
[M]+	364.22443142	182.8
[M]-	364.22552858	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.232256

189.5

[M+Na]+

387.214198

194.3

[M-H]-

363.217704

188.7

[M+NH4]+

382.258803

210.0

[M+K]+

403.188138

188.7

[M+H-H2O]+

347.222240

185.5

[M+HCOO]-

409.223181

193.2

[M+CH3COO]-

423.238831

209.6

[M+Na-2H]-

385.199646

189.1

[M]+

364.22443142

182.8

[M]-

364.22552858

182.8

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

11b,17a,21-trihydroxypreg-nenolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe