CID 5280555

4-coumaroylshikimic acid

Structural Information

Molecular Formula
C16H16O7
SMILES
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O
InChI
InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1
InChIKey
GVECSFFLZYNEBO-PDXJTRCTSA-N
Compound name
(3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

29
Patents

320.0896 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.096876 169.5
[M+Na]+ 343.078818 174.6
[M-H]- 319.082324 170.7
[M+NH4]+ 338.123423 180.6
[M+K]+ 359.052758 171.3
[M+H-H2O]+ 303.086860 162.6
[M+HCOO]- 365.087801 184.1
[M+CH3COO]- 379.103451 197.6
[M+Na-2H]- 341.064266 167.9
[M]+ 320.08905142 167.2
[M]- 320.09014858 167.2
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

patents stripe