CID 11538839

Dicaffeoylputrescine

Structural Information

Molecular Formula
C22H24N2O6
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.16342 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17070 200.6
[M+Na]+ 435.15264 208.0
[M+NH4]+ 430.19724 202.4
[M+K]+ 451.12658 203.8
[M-H]- 411.15614 200.4
[M+Na-2H]- 433.13809 202.2
[M]+ 412.16287 200.8
[M]- 412.16397 200.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.