CID 6474297

Peroxyplakoric acid a1 methyl ester

Structural Information

Molecular Formula
C19H32O5
SMILES
CC/C=C(\C)/C=C/CCCC1(CCC(OO1)[C@@H](C)C(=O)OC)OC
InChI
InChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-13-19(22-5)14-12-17(23-24-19)16(3)18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3/b11-8+,15-10+/t16-,17?,19?/m1/s1
InChIKey
MORRHHHLCADBJK-CAZFYEAUSA-N
Compound name
methyl (2R)-2-[6-methoxy-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.22498 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.23226 185.9
[M+Na]+ 363.21420 188.2
[M-H]- 339.21770 188.8
[M+NH4]+ 358.25880 198.6
[M+K]+ 379.18814 189.0
[M+H-H2O]+ 323.22224 179.8
[M+HCOO]- 385.22318 199.7
[M+CH3COO]- 399.23883 211.8
[M+Na-2H]- 361.19965 185.2
[M]+ 340.22443 190.3
[M]- 340.22553 190.3
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.