CID 16733531

Stoloniferone i

Structural Information

Molecular Formula
C28H44O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)C=CC4)C)O)O)O)C
InChI
InChI=1S/C28H44O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29,31-32H,3,9-15H2,1-2,4-6H3/t18-,19+,20-,21+,22-,24-,25-,26-,27-,28+/m1/s1
InChIKey
KUOJYQNHTYROAZ-WYFZZXIUSA-N
Compound name
(5R,6R,8S,9S,10R,11R,13R,14S,17R)-5,6,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.32397 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.33125 212.3
[M+Na]+ 467.31319 214.9
[M-H]- 443.31669 211.5
[M+NH4]+ 462.35779 230.1
[M+K]+ 483.28713 208.9
[M+H-H2O]+ 427.32123 208.3
[M+HCOO]- 489.32217 212.8
[M+CH3COO]- 503.33782 232.2
[M+Na-2H]- 465.29864 205.9
[M]+ 444.32342 206.2
[M]- 444.32452 206.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.