CID 71734607

Fomentarol a

Structural Information

Molecular Formula
C28H44O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O
InChI
InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-11-14-27(31)23-15-24(30)28(32)16-20(29)9-12-26(28,6)22(23)10-13-25(21,27)5/h7-8,10,15,17-21,24,29-32H,9,11-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,24+,25+,26+,27+,28-/m0/s1
InChIKey
UINOLJHENPVVMP-STGSRIEASA-N
Compound name
(3S,5R,6R,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,6,14-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.32397 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.33125 213.4
[M+Na]+ 467.31319 216.9
[M-H]- 443.31669 211.9
[M+NH4]+ 462.35779 232.6
[M+K]+ 483.28713 210.8
[M+H-H2O]+ 427.32123 209.7
[M+HCOO]- 489.32217 213.8
[M+CH3COO]- 503.33782 228.1
[M+Na-2H]- 465.29864 209.3
[M]+ 444.32342 208.1
[M]- 444.32452 208.1
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.