CID 440368

652-69-7

Structural Information

Molecular Formula
C21H32O3
SMILES
C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O
InChI
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey
MASCESDECGBIBB-HNXXTFFGSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

107
References

86
Patents

332.23514 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.242416 183.9
[M+Na]+ 355.224358 189.0
[M-H]- 331.227864 185.6
[M+NH4]+ 350.268963 206.9
[M+K]+ 371.198298 183.2
[M+H-H2O]+ 315.232400 178.6
[M+HCOO]- 377.233341 190.4
[M+CH3COO]- 391.248991 191.9
[M+Na-2H]- 353.209806 183.7
[M]+ 332.23459142 176.8
[M]- 332.23568858 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.