CID 482789

Triol derivative of reynosin

Structural Information

Molecular Formula
C15H24O3
SMILES
C[C@@]12CC[C@H]([C@@H]([C@H]1C(=C)CC[C@H]2O)O)C(=C)CO
InChI
InChI=1S/C15H24O3/c1-9-4-5-12(17)15(3)7-6-11(10(2)8-16)14(18)13(9)15/h11-14,16-18H,1-2,4-8H2,3H3/t11-,12+,13+,14-,15-/m0/s1
InChIKey
DPACSJJFCLRBHO-QRTUWBSPSA-N
Compound name
(1S,2S,4aR,5R,8aS)-2-(3-hydroxyprop-1-en-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalene-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 160.2
[M+Na]+ 275.16177 165.0
[M-H]- 251.16527 159.7
[M+NH4]+ 270.20637 178.6
[M+K]+ 291.13571 160.5
[M+H-H2O]+ 235.16981 156.2
[M+HCOO]- 297.17075 170.6
[M+CH3COO]- 311.18640 191.1
[M+Na-2H]- 273.14722 159.6
[M]+ 252.17200 152.6
[M]- 252.17310 152.6
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.