CID 49770232

2-[(e)-3-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-1-hydroxy-allyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C18H20O8
SMILES
C1=CC(=CC(C1O)O)/C=C/C(O)OC(CC2=CC(=C(C=C2)O)O)C(=O)O
InChI
InChI=1S/C18H20O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,12,14,16-17,19-23H,9H2,(H,24,25)/b6-3+
InChIKey
WWAOBLPKWKLCGJ-ZZXKWVIFSA-N
Compound name
2-[(E)-3-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-1-hydroxyprop-2-enoxy]-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1158 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12308 181.0
[M+Na]+ 387.10502 184.2
[M-H]- 363.10852 179.4
[M+NH4]+ 382.14962 188.6
[M+K]+ 403.07896 181.1
[M+H-H2O]+ 347.11306 173.8
[M+HCOO]- 409.11400 192.2
[M+CH3COO]- 423.12965 204.0
[M+Na-2H]- 385.09047 177.3
[M]+ 364.11525 178.8
[M]- 364.11635 178.8
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.