CID 12135032

Pregn-5-ene-3,20-dione, cyclic 3,20-bis(1,2-ethanediyl acetal)

Structural Information

Molecular Formula
C25H38O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4(OCCO4)C)CC=C5[C@@]3(CCC6(C5)OCCO6)C
InChI
InChI=1S/C25H38O4/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/h4,18-21H,5-16H2,1-3H3/t18-,19-,20-,21-,22-,23-/m0/s1
InChIKey
HXAKLOQIIUGBBR-LLINQDLYSA-N
Compound name
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.277 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28428 195.8
[M+Na]+ 425.26622 202.7
[M+NH4]+ 420.31082 210.4
[M+K]+ 441.24016 195.6
[M-H]- 401.26972 204.8
[M+Na-2H]- 423.25167 197.5
[M]+ 402.27645 200.0
[M]- 402.27755 200.0
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.