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

682
Patents

276.20892 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 168.2
[M+Na]+ 299.19814 172.3
[M-H]- 275.20164 169.9
[M+NH4]+ 294.24274 189.7
[M+K]+ 315.17208 166.4
[M+H-H2O]+ 259.20618 162.5
[M+HCOO]- 321.20712 176.6
[M+CH3COO]- 335.22277 176.9
[M+Na-2H]- 297.18359 168.1
[M]+ 276.20837 159.0
[M]- 276.20947 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.