PubChemLite - Dicaffeoylputrescine (C22H24N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+

InChIKey

WKIWXOKCKNMLIX-NXZHAISVSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide

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]+	413.17070	198.0
[M+Na]+	435.15264	200.9
[M-H]-	411.15614	198.8
[M+NH4]+	430.19724	204.8
[M+K]+	451.12658	195.3
[M+H-H2O]+	395.16068	189.1
[M+HCOO]-	457.16162	215.4
[M+CH3COO]-	471.17727	221.5
[M+Na-2H]-	433.13809	195.9
[M]+	412.16287	196.7
[M]-	412.16397	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.17070

198.0

[M+Na]+

435.15264

200.9

[M-H]-

411.15614

198.8

[M+NH4]+

430.19724

204.8

[M+K]+

451.12658

195.3

[M+H-H2O]+

395.16068

189.1

[M+HCOO]-

457.16162

215.4

[M+CH3COO]-

471.17727

221.5

[M+Na-2H]-

433.13809

195.9

[M]+

412.16287

196.7

[M]-

412.16397

196.7

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

Dicaffeoylputrescine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe