PubChemLite - 1-o-(4-coumaroyl)-beta-d-glucose (C15H18O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

InChI

InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1

InChIKey

DSNCQKUYZOSARM-QVLXMGEUSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)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]+	327.10744	172.8
[M+Na]+	349.08938	181.0
[M+NH4]+	344.13398	175.8
[M+K]+	365.06332	179.5
[M-H]-	325.09288	172.4
[M+Na-2H]-	347.07483	172.7
[M]+	326.09961	173.2
[M]-	326.10071	173.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.10744

172.8

[M+Na]+

349.08938

181.0

[M+NH4]+

344.13398

175.8

[M+K]+

365.06332

179.5

[M-H]-

325.09288

172.4

[M+Na-2H]-

347.07483

172.7

[M]+

326.09961

173.2

[M]-

326.10071

173.2

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

1-o-(4-coumaroyl)-beta-d-glucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe