CID 71585147

3,20-bis(ethylenedioxy)pregna-5,7-diene

Structural Information

Molecular Formula
C25H36O4
SMILES
C[C@]12CC[C@H]3C(=CC=C4[C@@]3(CCC5(C4)OCCO5)C)[C@@H]1CC[C@@H]2C6(OCCO6)C
InChI
InChI=1S/C25H36O4/c1-22-10-11-25(28-14-15-29-25)16-17(22)4-5-18-19-6-7-21(24(3)26-12-13-27-24)23(19,2)9-8-20(18)22/h4-5,19-21H,6-16H2,1-3H3/t19-,20-,21-,22-,23-/m0/s1
InChIKey
CFZNXPSHLNMZGD-VUBDRERZSA-N
Compound name
(9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

400.26135 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.26863 193.8
[M+Na]+ 423.25057 201.6
[M+NH4]+ 418.29517 208.5
[M+K]+ 439.22451 194.3
[M-H]- 399.25407 203.0
[M+Na-2H]- 421.23602 196.4
[M]+ 400.26080 198.2
[M]- 400.26190 198.2
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

patents stripe