CID 15957867

L-lysine, n~2~,n~6~-bis[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-, methyl ester

Structural Information

Molecular Formula
C25H28N2O8
SMILES
COC(=O)[C@H](CCCCNC(=O)/C=C/C1=CC(=C(C=C1)O)O)NC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C25H28N2O8/c1-35-25(34)18(27-24(33)12-8-17-6-10-20(29)22(31)15-17)4-2-3-13-26-23(32)11-7-16-5-9-19(28)21(30)14-16/h5-12,14-15,18,28-31H,2-4,13H2,1H3,(H,26,32)(H,27,33)/b11-7+,12-8+/t18-/m0/s1
InChIKey
XIJLQYAUWPRFQJ-VJGTZAHGSA-N
Compound name
methyl (2S)-2,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.18457 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.19185 214.4
[M+Na]+ 507.17379 215.1
[M-H]- 483.17729 214.7
[M+NH4]+ 502.21839 217.7
[M+K]+ 523.14773 211.7
[M+H-H2O]+ 467.18183 204.9
[M+HCOO]- 529.18277 229.3
[M+CH3COO]- 543.19842 235.8
[M+Na-2H]- 505.15924 209.1
[M]+ 484.18402 214.9
[M]- 484.18512 214.9
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.