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]+ 445.331246 212.3
[M+Na]+ 467.313188 214.9
[M-H]- 443.316694 211.5
[M+NH4]+ 462.357793 230.1
[M+K]+ 483.287128 208.9
[M+H-H2O]+ 427.321230 208.3
[M+HCOO]- 489.322171 212.8
[M+CH3COO]- 503.337821 232.2
[M+Na-2H]- 465.298636 205.9
[M]+ 444.32342142 206.2
[M]- 444.32451858 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.