CID 102253460

[(3s,5s,9r,10r,13r,14r,17r)-17-ethenyl-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

Structural Information

Molecular Formula
C23H32O3
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@H]4C3=CC(=O)[C@H]2C1)C=C)C)C
InChI
InChI=1S/C23H32O3/c1-5-15-6-7-18-17-13-21(25)20-12-16(26-14(2)24)8-10-23(20,4)19(17)9-11-22(15,18)3/h5,13,15-16,18-20H,1,6-12H2,2-4H3/t15-,16-,18-,19-,20+,22+,23+/m0/s1
InChIKey
WGZGYIGNWXWQQG-MWTPOOQPSA-N
Compound name
[(3S,5S,9R,10R,13R,14R,17R)-17-ethenyl-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.23514 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.24242 188.5
[M+Na]+ 379.22436 193.6
[M-H]- 355.22786 192.5
[M+NH4]+ 374.26896 210.0
[M+K]+ 395.19830 187.8
[M+H-H2O]+ 339.23240 182.2
[M+HCOO]- 401.23334 197.7
[M+CH3COO]- 415.24899 217.9
[M+Na-2H]- 377.20981 186.3
[M]+ 356.23459 183.8
[M]- 356.23569 183.8
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.