CID 538091

5|a-pregnan-3|a,20|a-diol diacetate

Structural Information

Molecular Formula
C25H40O4
SMILES
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)OC(=O)C
InChI
InChI=1S/C25H40O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3
InChIKey
VDZDKQBSTYNFGG-UHFFFAOYSA-N
Compound name
[17-(1-acetyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.29266 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.299936 203.2
[M+Na]+ 427.281878 204.4
[M-H]- 403.285384 205.8
[M+NH4]+ 422.326483 222.2
[M+K]+ 443.255818 200.8
[M+H-H2O]+ 387.289920 197.2
[M+HCOO]- 449.290861 208.0
[M+CH3COO]- 463.306511 226.9
[M+Na-2H]- 425.267326 197.7
[M]+ 404.29211142 198.1
[M]- 404.29320858 198.1
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.