CID 71315313

95959-20-9

Structural Information

Molecular Formula
C23H30O3
SMILES
CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=C3C=CC(=C4)O)C
InChI
InChI=1S/C23H30O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,12,14,19-21,24H,3-6,8,10-11,13H2,1-2H3/t19-,20+,21+,23+/m1/s1
InChIKey
JBBVWVSEQQRIJR-FBPBVXOASA-N
Compound name
[(8S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.21948 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.22676 188.9
[M+Na]+ 377.20870 194.0
[M-H]- 353.21220 192.3
[M+NH4]+ 372.25330 208.0
[M+K]+ 393.18264 188.2
[M+H-H2O]+ 337.21674 182.0
[M+HCOO]- 399.21768 200.8
[M+CH3COO]- 413.23333 214.8
[M+Na-2H]- 375.19415 188.6
[M]+ 354.21893 187.5
[M]- 354.22003 187.5
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.