CID 45050708

3beta-acetoxy-17alpha-(ethoxyethynyl)-17beta-hydroxy-allopregnane

Structural Information

Molecular Formula
C25H38O4
SMILES
CCOC#C[C@@]1(CCC2C1(CCC3C2CC[C@@H]4C3(CCC(C4)OC(=O)C)C)C)O
InChI
InChI=1S/C25H38O4/c1-5-28-15-14-25(27)13-10-22-20-7-6-18-16-19(29-17(2)26)8-11-23(18,3)21(20)9-12-24(22,25)4/h18-22,27H,5-13,16H2,1-4H3/t18-,19?,20?,21?,22?,23?,24?,25+/m0/s1
InChIKey
NVZIONCOHRROKP-BOTRUMCBSA-N
Compound name
[(5S,17S)-17-(2-ethoxyethynyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.277 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28428 197.4
[M+Na]+ 425.26622 203.7
[M+NH4]+ 420.31082 205.0
[M+K]+ 441.24016 191.0
[M-H]- 401.26972 190.1
[M+Na-2H]- 423.25167 195.5
[M]+ 402.27645 195.6
[M]- 402.27755 195.6
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.