CID 537186

3-hydroxypregn-16-en-20-one

Structural Information

Molecular Formula

C₂₁H₃₂O₂

SMILES

CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

InChI

InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3

InChIKey

SFXPZLCQRZASKK-UHFFFAOYSA-N

Compound name

1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 351
Patents: 316.24023 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

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]+	317.247506	180.8
[M+Na]+	339.229448	185.1
[M-H]-	315.232954	183.5
[M+NH4]+	334.274053	203.2
[M+K]+	355.203388	179.3
[M+H-H2O]+	299.237490	174.7
[M+HCOO]-	361.238431	188.7
[M+CH3COO]-	375.254081	189.1
[M+Na-2H]-	337.214896	179.3
[M]+	316.23968142	173.2
[M]-	316.24077858	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe