CID 442175

Canin

Structural Information

Molecular Formula
C15H18O5
SMILES
C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]5[C@]3(O5)C)OC(=O)C2=C)O
InChI
InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1
InChIKey
KXLUWEYBZBGJRZ-POEOZHCLSA-N
Compound name
(1R,2R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2050
Patents

278.11542 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 155.0
[M+Na]+ 301.10464 163.4
[M-H]- 277.10814 163.6
[M+NH4]+ 296.14924 166.2
[M+K]+ 317.07858 165.0
[M+H-H2O]+ 261.11268 154.4
[M+HCOO]- 323.11362 160.7
[M+CH3COO]- 337.12927 164.6
[M+Na-2H]- 299.09009 159.1
[M]+ 278.11487 160.9
[M]- 278.11597 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.