PubChemLite - 4-feruloyl-1,5-quinolactone (C17H18O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@@H](C[C@@]3(C[C@H]2OC3=O)O)O)O

InChI

InChI=1S/C17H18O8/c1-23-12-6-9(2-4-10(12)18)3-5-14(20)25-15-11(19)7-17(22)8-13(15)24-16(17)21/h2-6,11,13,15,18-19,22H,7-8H2,1H3/b5-3+/t11-,13-,15-,17+/m1/s1

InChIKey

OIGFDFULTVHQNZ-KJJWLSQTSA-N

Compound name

[(1S,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	351.10744	176.7
[M+Na]+	373.08938	184.6
[M+NH4]+	368.13398	182.3
[M+K]+	389.06332	182.2
[M-H]-	349.09288	176.2
[M+Na-2H]-	371.07483	176.6
[M]+	350.09961	177.3
[M]-	350.10071	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.10744

176.7

[M+Na]+

373.08938

184.6

[M+NH4]+

368.13398

182.3

[M+K]+

389.06332

182.2

[M-H]-

349.09288

176.2

[M+Na-2H]-

371.07483

176.6

[M]+

350.09961

177.3

[M]-

350.10071

177.3

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

4-feruloyl-1,5-quinolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe