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
[(2S,5R)-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]+ 331.11763 173.3
[M+Na]+ 353.09957 181.7
[M-H]- 329.10307 178.1
[M+NH4]+ 348.14417 188.5
[M+K]+ 369.07351 178.2
[M+H-H2O]+ 313.10761 167.4
[M+HCOO]- 375.10855 191.1
[M+CH3COO]- 389.12420 204.4
[M+Na-2H]- 351.08502 172.8
[M]+ 330.10980 176.2
[M]- 330.11090 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.