CID 14138149

Cynaratriol

Structural Information

Molecular Formula
C15H22O5
SMILES
CC1C(CC2C1C3C(CCC2=C)C(C(=O)O3)(CO)O)O
InChI
InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3
InChIKey
OHBHGGYGWZIWCX-UHFFFAOYSA-N
Compound name
3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

282.14673 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15401 163.3
[M+Na]+ 305.13595 169.1
[M-H]- 281.13945 166.7
[M+NH4]+ 300.18055 182.6
[M+K]+ 321.10989 168.0
[M+H-H2O]+ 265.14399 161.4
[M+HCOO]- 327.14493 174.8
[M+CH3COO]- 341.16058 196.3
[M+Na-2H]- 303.12140 162.1
[M]+ 282.14618 157.8
[M]- 282.14728 157.8
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

patents stripe