PubChemLite - 5-o-p-coumaroylnigrumin (C20H23NO9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)OC/C(=C\COC2C(C(C(C(O2)CO)O)O)O)/C#N)O

InChI

InChI=1S/C20H23NO9/c21-9-13(11-29-16(24)6-3-12-1-4-14(23)5-2-12)7-8-28-20-19(27)18(26)17(25)15(10-22)30-20/h1-7,15,17-20,22-23,25-27H,8,10-11H2/b6-3+,13-7-

InChIKey

CUXBICPZQSXIEU-RJFXKCBKSA-N

Compound name

[(Z)-2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (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]+	422.14455	196.0
[M+Na]+	444.12649	200.9
[M-H]-	420.12999	195.4
[M+NH4]+	439.17109	200.3
[M+K]+	460.10043	198.1
[M+H-H2O]+	404.13453	182.2
[M+HCOO]-	466.13547	203.5
[M+CH3COO]-	480.15112	224.1
[M+Na-2H]-	442.11194	192.0
[M]+	421.13672	190.6
[M]-	421.13782	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.14455

196.0

[M+Na]+

444.12649

200.9

[M-H]-

420.12999

195.4

[M+NH4]+

439.17109

200.3

[M+K]+

460.10043

198.1

[M+H-H2O]+

404.13453

182.2

[M+HCOO]-

466.13547

203.5

[M+CH3COO]-

480.15112

224.1

[M+Na-2H]-

442.11194

192.0

[M]+

421.13672

190.6

[M]-

421.13782

190.6

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

5-o-p-coumaroylnigrumin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe