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]+ 429.33632 213.5
[M+Na]+ 451.31826 214.2
[M-H]- 427.32176 218.9
[M+NH4]+ 446.36286 233.0
[M+K]+ 467.29220 207.7
[M+H-H2O]+ 411.32630 206.4
[M+HCOO]- 473.32724 218.4
[M+CH3COO]- 487.34289 218.9
[M+Na-2H]- 449.30371 204.6
[M]+ 428.32849 204.8
[M]- 428.32959 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.