CID 10131826

3-caffeoylshikimic acid

Structural Information

Molecular Formula
C16H16O8
SMILES
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)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/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/b4-2+/t12-,13-,15+/m1/s1
InChIKey
MRDAXWGGWWDUKL-VKJPNVGWSA-N
Compound name
(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
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

literature stripe

Patent stripe

patents stripe