CID 163108883

Methyl (2s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate

Structural Information

Molecular Formula
C23H32O3
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)OC
InChI
InChI=1S/C23H32O3/c1-14(21(25)26-4)18-7-8-19-17-6-5-15-13-16(24)9-11-22(15,2)20(17)10-12-23(18,19)3/h9,11,13-14,17-20H,5-8,10,12H2,1-4H3/t14-,17-,18+,19-,20-,22-,23+/m0/s1
InChIKey
GCZQXRVRKJJMBD-ATUDNIAQSA-N
Compound name
methyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.23514 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.24242 189.5
[M+Na]+ 379.22436 194.1
[M-H]- 355.22786 193.6
[M+NH4]+ 374.26896 210.8
[M+K]+ 395.19830 189.3
[M+H-H2O]+ 339.23240 183.0
[M+HCOO]- 401.23334 199.0
[M+CH3COO]- 415.24899 217.8
[M+Na-2H]- 377.20981 187.6
[M]+ 356.23459 185.9
[M]- 356.23569 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

No patent data available for this compound.