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]+ 355.190376 185.8
[M+Na]+ 377.172318 191.6
[M-H]- 353.175824 190.9
[M+NH4]+ 372.216923 205.4
[M+K]+ 393.146258 187.5
[M+H-H2O]+ 337.180360 179.1
[M+HCOO]- 399.181301 198.9
[M+CH3COO]- 413.196951 215.9
[M+Na-2H]- 375.157766 185.6
[M]+ 354.18255142 185.9
[M]- 354.18364858 185.9
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