CID 6124136

Caffeoylshikimate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

11
References

43
Patents

336.0845 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.091776 171.9
[M+Na]+ 359.073718 177.1
[M-H]- 335.077224 172.1
[M+NH4]+ 354.118323 181.8
[M+K]+ 375.047658 174.1
[M+H-H2O]+ 319.081760 165.2
[M+HCOO]- 381.082701 185.1
[M+CH3COO]- 395.098351 199.5
[M+Na-2H]- 357.059166 169.4
[M]+ 336.08395142 169.8
[M]- 336.08504858 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