CID 504770

(2s)-2,6-bis[(3,4-dihydroxybenzoyl)amino]hexanoic acid

Structural Information

Molecular Formula
C20H22N2O8
SMILES
C1=CC(=C(C=C1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C20H22N2O8/c23-14-6-4-11(9-16(14)25)18(27)21-8-2-1-3-13(20(29)30)22-19(28)12-5-7-15(24)17(26)10-12/h4-7,9-10,13,23-26H,1-3,8H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1
InChIKey
QZRMQLUIQVXSNL-ZDUSSCGKSA-N
Compound name
(2S)-2,6-bis[(3,4-dihydroxybenzoyl)amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.1376 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14488 194.2
[M+Na]+ 441.12682 195.9
[M-H]- 417.13032 194.0
[M+NH4]+ 436.17142 199.5
[M+K]+ 457.10076 193.8
[M+H-H2O]+ 401.13486 185.6
[M+HCOO]- 463.13580 208.9
[M+CH3COO]- 477.15145 222.7
[M+Na-2H]- 439.11227 190.8
[M]+ 418.13705 192.9
[M]- 418.13815 192.9
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.