CID 5281766

4-p-coumaroylquinic acid

Structural Information

Molecular Formula
C16H18O8
SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O
InChI
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14?,16?/m1/s1
InChIKey
XWRHBGVVCOSNKO-OPGYGNEESA-N
Compound name
(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

32
Patents

338.10016 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10744 174.7
[M+Na]+ 361.08938 181.8
[M+NH4]+ 356.13398 178.7
[M+K]+ 377.06332 178.7
[M-H]- 337.09288 172.4
[M+Na-2H]- 359.07483 176.5
[M]+ 338.09961 174.5
[M]- 338.10071 174.5
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