CID 16733714

Stoloniferone l

Structural Information

Molecular Formula
C28H44O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(C(=O)C[C@@H](C5)O)C)O4)O)C
InChI
InChI=1S/C28H44O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h7-8,15-22,24-25,29-30H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1
InChIKey
SXXIPQYFYIDVCY-LEIIMLTHSA-N
Compound name
(1S,2R,5R,7S,9R,11S,12S,15R,16R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,18-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.32397 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.331246 206.7
[M+Na]+ 467.313188 210.9
[M-H]- 443.316694 209.6
[M+NH4]+ 462.357793 219.6
[M+K]+ 483.287128 207.2
[M+H-H2O]+ 427.321230 203.4
[M+HCOO]- 489.322171 205.1
[M+CH3COO]- 503.337821 235.4
[M+Na-2H]- 465.298636 201.8
[M]+ 444.32342142 205.9
[M]- 444.32451858 205.9
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.