CID 58709742

16127-98-3

Structural Information

Molecular Formula
C22H26O4
SMILES
CC(=O)OC1C=CC2[C@@]1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C
InChI
InChI=1S/C22H26O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7-9,12,18-21H,4,6,10-11H2,1-3H3/t18?,19?,20?,21?,22-/m0/s1
InChIKey
ORFGIQUKBMVXDG-BLJKDTPWSA-N
Compound name
[(13S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

354.1831 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 185.1
[M+Na]+ 377.17232 195.5
[M+NH4]+ 372.21692 194.9
[M+K]+ 393.14626 188.6
[M-H]- 353.17582 187.2
[M+Na-2H]- 375.15777 187.2
[M]+ 354.18255 187.2
[M]- 354.18365 187.2
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