CID 89302

3-hydroxypregna-1,4-dien-20-one

Structural Information

Molecular Formula
C21H30O2
SMILES
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(C=CC34C)O)C
InChI
InChI=1S/C21H30O2/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/h8,10,12,15-19,23H,4-7,9,11H2,1-3H3
InChIKey
SEQJJASTRQIGNI-UHFFFAOYSA-N
Compound name
1-(3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.22458 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 179.3
[M+Na]+ 337.21380 184.7
[M-H]- 313.21730 182.6
[M+NH4]+ 332.25840 202.0
[M+K]+ 353.18774 178.8
[M+H-H2O]+ 297.22184 173.2
[M+HCOO]- 359.22278 188.8
[M+CH3COO]- 373.23843 188.3
[M+Na-2H]- 335.19925 178.9
[M]+ 314.22403 173.3
[M]- 314.22513 173.3
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.