CID 482791

Triol derivative of santamarine

Structural Information

Molecular Formula
C15H24O3
SMILES
CC1=CC[C@H]([C@]2([C@H]1[C@H]([C@@H](CC2)C(=C)CO)O)C)O
InChI
InChI=1S/C15H24O3/c1-9-4-5-12(17)15(3)7-6-11(10(2)8-16)14(18)13(9)15/h4,11-14,16-18H,2,5-8H2,1,3H3/t11-,12+,13+,14-,15-/m0/s1
InChIKey
BJRRNJUMBCLPLO-QRTUWBSPSA-N
Compound name
(1S,2S,4aR,5R,8aS)-2-(3-hydroxyprop-1-en-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

252.17255 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 160.0
[M+Na]+ 275.16177 165.5
[M-H]- 251.16527 159.9
[M+NH4]+ 270.20637 178.6
[M+K]+ 291.13571 161.5
[M+H-H2O]+ 235.16981 155.8
[M+HCOO]- 297.17075 171.7
[M+CH3COO]- 311.18640 191.5
[M+Na-2H]- 273.14722 160.3
[M]+ 252.17200 154.5
[M]- 252.17310 154.5
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.