CID 162643161

Chembl4776860

Structural Information

Molecular Formula
C15H18O5
SMILES
C[C@H]1[C@H]2/C=C/[C@](C[C@@H]3C=C(C[C@@H]2OC1=O)C(=O)O3)(C)O
InChI
InChI=1S/C15H18O5/c1-8-11-3-4-15(2,18)7-10-5-9(14(17)19-10)6-12(11)20-13(8)16/h3-5,8,10-12,18H,6-7H2,1-2H3/b4-3+/t8-,10-,11+,12-,15-/m0/s1
InChIKey
PFJAKPWQAPCECT-DJUSWWOQSA-N
Compound name
(3S,6S,7R,8E,10R,12R)-10-hydroxy-6,10-dimethyl-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.11542 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.122696 156.3
[M+Na]+ 301.104638 165.6
[M-H]- 277.108144 158.5
[M+NH4]+ 296.149243 175.3
[M+K]+ 317.078578 165.3
[M+H-H2O]+ 261.112680 157.5
[M+HCOO]- 323.113621 171.5
[M+CH3COO]- 337.129271 193.6
[M+Na-2H]- 299.090086 159.0
[M]+ 278.11487142 156.7
[M]- 278.11596858 156.7
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.