CID 5281511

Xanthatin

Structural Information

Molecular Formula
C15H18O3
SMILES
C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2
InChI
InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1
InChIKey
RBRPTFMVULVGIC-ZTIIIDENSA-N
Compound name
(3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

67
References

66
Patents

246.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 151.4
[M+Na]+ 269.114818 157.3
[M-H]- 245.118324 157.5
[M+NH4]+ 264.159423 169.5
[M+K]+ 285.088758 158.2
[M+H-H2O]+ 229.122860 147.7
[M+HCOO]- 291.123801 169.1
[M+CH3COO]- 305.139451 196.6
[M+Na-2H]- 267.100266 151.6
[M]+ 246.12505142 148.5
[M]- 246.12614858 148.5
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

patents stripe