CID 6476977

N,n-dicaffeoyl-l-lysine

Structural Information

Molecular Formula
C23H24N2O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NCCC[C@@H](C(=O)O)NC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C23H24N2O8/c26-17-7-3-14(12-19(17)28)5-9-21(30)24-11-1-2-16(23(32)33)25-22(31)10-6-15-4-8-18(27)20(29)13-15/h3-10,12-13,16,26-29H,1-2,11H2,(H,24,30)(H,25,31)(H,32,33)/b9-5+,10-6+/t16-/m0/s1
InChIKey
QHSQKDHZROXJOW-HORCOZLCSA-N
Compound name
(2S)-2,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

456.15326 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16054 205.6
[M+Na]+ 479.14248 206.7
[M-H]- 455.14598 204.9
[M+NH4]+ 474.18708 209.3
[M+K]+ 495.11642 202.9
[M+H-H2O]+ 439.15052 196.7
[M+HCOO]- 501.15146 219.6
[M+CH3COO]- 515.16711 228.9
[M+Na-2H]- 477.12793 200.8
[M]+ 456.15271 203.7
[M]- 456.15381 203.7
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.