CID 446415

2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2,5-dihydroxy-cyclopent-3-enyl ester

Structural Information

Molecular Formula
C18H18O6
SMILES
CC1=CC(=CC2=C1C=CC(=C2C(=O)OC3[C@@H](C=C[C@@H]3O)O)O)OC
InChI
InChI=1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17?
InChIKey
XILHLKXLRFUQFI-FKEKPDDDSA-N
Compound name
[(2R,5S)-2,5-dihydroxycyclopent-3-en-1-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

330.11035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.117626 173.3
[M+Na]+ 353.099568 181.7
[M-H]- 329.103074 178.1
[M+NH4]+ 348.144173 188.5
[M+K]+ 369.073508 178.2
[M+H-H2O]+ 313.107610 167.4
[M+HCOO]- 375.108551 191.1
[M+CH3COO]- 389.124201 204.4
[M+Na-2H]- 351.085016 172.8
[M]+ 330.10980142 176.2
[M]- 330.11089858 176.2
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.