CID 10478452

17-beta-hydroxyestr-4-en-3-one 17-(undec-10-enoate)

Structural Information

Molecular Formula
C29H44O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h3,20,23-27H,1,4-19H2,2H3/t23-,24+,25+,26-,27-,29-/m0/s1
InChIKey
FZHPIXXLEHKOKS-MVTMSODMSA-N
Compound name
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.32904 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.33632 216.3
[M+Na]+ 463.31826 216.5
[M-H]- 439.32176 218.2
[M+NH4]+ 458.36286 231.8
[M+K]+ 479.29220 209.3
[M+H-H2O]+ 423.32630 208.2
[M+HCOO]- 485.32724 223.3
[M+CH3COO]- 499.34289 234.4
[M+Na-2H]- 461.30371 210.2
[M]+ 440.32849 212.5
[M]- 440.32959 212.5
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.