CID 56841911

Einecs 259-816-2

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H]1CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4OC(=O)CCC5CCCC5)C)C
InChI
InChI=1S/C28H44O3/c1-18-16-21(29)17-20-9-10-22-23-11-12-25(27(23,2)15-14-24(22)28(18,20)3)31-26(30)13-8-19-6-4-5-7-19/h18-20,22-25H,4-17H2,1-3H3/t18-,20-,22-,23-,24-,25-,27-,28-/m0/s1
InChIKey
FBGHXXFATQRKKD-HHWAAIEOSA-N
Compound name
[(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.336316 213.5
[M+Na]+ 451.318258 214.2
[M-H]- 427.321764 218.9
[M+NH4]+ 446.362863 233.0
[M+K]+ 467.292198 207.7
[M+H-H2O]+ 411.326300 206.4
[M+HCOO]- 473.327241 218.4
[M+CH3COO]- 487.342891 218.9
[M+Na-2H]- 449.303706 204.6
[M]+ 428.32849142 204.8
[M]- 428.32958858 204.8
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.