CID 9835303

Bolandiol

Structural Information

Molecular Formula
C18H28O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@H]34)O
InChI
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1
InChIKey
CMXKUJNZWYTFJN-XFUVECHXSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

31
References

683
Patents

276.20892 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 168.2
[M+Na]+ 299.198138 172.3
[M-H]- 275.201644 169.9
[M+NH4]+ 294.242743 189.7
[M+K]+ 315.172078 166.4
[M+H-H2O]+ 259.206180 162.5
[M+HCOO]- 321.207121 176.6
[M+CH3COO]- 335.222771 176.9
[M+Na-2H]- 297.183586 168.1
[M]+ 276.20837142 159.0
[M]- 276.20946858 159.0
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.