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]+ 401.26863 200.1
[M+Na]+ 423.25057 204.8
[M-H]- 399.25407 204.0
[M+NH4]+ 418.29517 221.5
[M+K]+ 439.22451 200.5
[M+H-H2O]+ 383.25861 193.6
[M+HCOO]- 445.25955 208.9
[M+CH3COO]- 459.27520 225.4
[M+Na-2H]- 421.23602 198.8
[M]+ 400.26080 199.2
[M]- 400.26190 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.