CID 131751510

4-[(z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C16H16O8
SMILES
C1C(C(C(C=C1C(=O)O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2-
InChIKey
VTURJKQJEXSKNY-RQOWECAXSA-N
Compound name
4-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

336.0845 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09178 171.9
[M+Na]+ 359.07372 177.1
[M-H]- 335.07722 172.1
[M+NH4]+ 354.11832 181.8
[M+K]+ 375.04766 174.1
[M+H-H2O]+ 319.08176 165.2
[M+HCOO]- 381.08270 185.1
[M+CH3COO]- 395.09835 199.5
[M+Na-2H]- 357.05917 169.4
[M]+ 336.08395 169.8
[M]- 336.08505 169.8
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

patents stripe