CID 57023990

Dtxsid101259736

Structural Information

Molecular Formula
C21H28O4
SMILES
CC(=O)O[C@H]1CC(=O)[C@@]2([C@@H]1[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3CC2)C)C
InChI
InChI=1S/C21H28O4/c1-12(22)25-17-11-18(24)21(3)9-7-16-15(19(17)21)5-4-13-10-14(23)6-8-20(13,16)2/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17+,19-,20+,21-/m1/s1
InChIKey
QKIKTQGMXNLZGO-CYSNJDBQSA-N
Compound name
[(8R,9S,10R,13S,14S,15S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

344.19876 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 184.0
[M+Na]+ 367.18798 192.5
[M+NH4]+ 362.23258 195.0
[M+K]+ 383.16192 184.1
[M-H]- 343.19148 185.4
[M+Na-2H]- 365.17343 185.2
[M]+ 344.19821 185.6
[M]- 344.19931 185.6
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

patents stripe