CID 85982

3-ethoxy-20-oxopregna-3,5-dien-17-yl acetate

Structural Information

Molecular Formula
C25H36O4
SMILES
CCOC1=CC2=CCC3C(C2(CC1)C)CCC4(C3CCC4(C(=O)C)OC(=O)C)C
InChI
InChI=1S/C25H36O4/c1-6-28-19-9-12-23(4)18(15-19)7-8-20-21(23)10-13-24(5)22(20)11-14-25(24,16(2)26)29-17(3)27/h7,15,20-22H,6,8-14H2,1-5H3
InChIKey
GLUPBNAYNWZRSJ-UHFFFAOYSA-N
Compound name
(17-acetyl-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.26135 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.268626 200.1
[M+Na]+ 423.250568 204.8
[M-H]- 399.254074 204.0
[M+NH4]+ 418.295173 221.5
[M+K]+ 439.224508 200.5
[M+H-H2O]+ 383.258610 193.6
[M+HCOO]- 445.259551 208.9
[M+CH3COO]- 459.275201 225.4
[M+Na-2H]- 421.236016 198.8
[M]+ 400.26080142 199.2
[M]- 400.26189858 199.2
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.