CID 6479496

1,4-dicaffeoyl-l-lysine

Structural Information

Molecular Formula
C24H26N2O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NCCCC[C@@H](C(=O)O)NC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C24H26N2O8/c27-18-8-4-15(13-20(18)29)6-10-22(31)25-12-2-1-3-17(24(33)34)26-23(32)11-7-16-5-9-19(28)21(30)14-16/h4-11,13-14,17,27-30H,1-3,12H2,(H,25,31)(H,26,32)(H,33,34)/b10-6+,11-7+/t17-/m0/s1
InChIKey
LVTBKPPDZBJJOK-ZDVCPFSNSA-N
Compound name
(2S)-2,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.1689 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.17618 209.8
[M+Na]+ 493.15812 210.4
[M-H]- 469.16162 208.9
[M+NH4]+ 488.20272 212.9
[M+K]+ 509.13206 206.5
[M+H-H2O]+ 453.16616 200.7
[M+HCOO]- 515.16710 223.5
[M+CH3COO]- 529.18275 231.8
[M+Na-2H]- 491.14357 204.5
[M]+ 470.16835 208.2
[M]- 470.16945 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.