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
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 247.13288 | 151.4 |
[M+Na]+ | 269.11482 | 157.3 |
[M-H]- | 245.11832 | 157.5 |
[M+NH4]+ | 264.15942 | 169.5 |
[M+K]+ | 285.08876 | 158.2 |
[M+H-H2O]+ | 229.12286 | 147.7 |
[M+HCOO]- | 291.12380 | 169.1 |
[M+CH3COO]- | 305.13945 | 196.6 |
[M+Na-2H]- | 267.10027 | 151.6 |
[M]+ | 246.12505 | 148.5 |
[M]- | 246.12615 | 148.5 |