PubChemLite - 3-p-coumaroylquinic acid (C16H18O8)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O

InChI

InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1

InChIKey

BMRSEYFENKXDIS-QHAYPTCMSA-N

Compound name

(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

3-p-coumaroylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe