CID 15957863

L-lysine, n~2~,n~6~-bis(3,4,5-trihydroxybenzoyl)-

Structural Information

Molecular Formula
C20H22N2O10
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C20H22N2O10/c23-12-5-9(6-13(24)16(12)27)18(29)21-4-2-1-3-11(20(31)32)22-19(30)10-7-14(25)17(28)15(26)8-10/h5-8,11,23-28H,1-4H2,(H,21,29)(H,22,30)(H,31,32)/t11-/m0/s1
InChIKey
MVPYFHVOKPHERW-NSHDSACASA-N
Compound name
(2S)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.12744 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.13472 198.7
[M+Na]+ 473.11666 200.5
[M-H]- 449.12016 196.5
[M+NH4]+ 468.16126 201.5
[M+K]+ 489.09060 199.4
[M+H-H2O]+ 433.12470 190.2
[M+HCOO]- 495.12564 210.5
[M+CH3COO]- 509.14129 227.6
[M+Na-2H]- 471.10211 193.5
[M]+ 450.12689 197.5
[M]- 450.12799 197.5
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.