CID 119958

17-hydroxy-11,20-dioxopregnane-3,21-diyl diacetate

Structural Information

Molecular Formula
C25H36O7
SMILES
CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)OC(=O)C)C)C)O
InChI
InChI=1S/C25H36O7/c1-14(26)31-13-21(29)25(30)10-8-19-18-6-5-16-11-17(32-15(2)27)7-9-23(16,3)22(18)20(28)12-24(19,25)4/h16-19,22,30H,5-13H2,1-4H3
InChIKey
PXQRJZNDFRAFTF-UHFFFAOYSA-N
Compound name
[2-(3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2461 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.25338 205.2
[M+Na]+ 471.23532 208.1
[M-H]- 447.23882 206.8
[M+NH4]+ 466.27992 223.5
[M+K]+ 487.20926 205.3
[M+H-H2O]+ 431.24336 200.9
[M+HCOO]- 493.24430 209.2
[M+CH3COO]- 507.25995 231.0
[M+Na-2H]- 469.22077 202.2
[M]+ 448.24555 202.9
[M]- 448.24665 202.9
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.