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 194.6
[M+Na]+ 425.26622 199.1
[M-H]- 401.26972 205.5
[M+NH4]+ 420.31082 215.2
[M+K]+ 441.24016 197.7
[M+H-H2O]+ 385.27426 189.6
[M+HCOO]- 447.27520 198.8
[M+CH3COO]- 461.29085 202.9
[M+Na-2H]- 423.25167 192.0
[M]+ 402.27645 189.4
[M]- 402.27755 189.4
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.