CID 504832

N-(n-.alpha.-(4,8-dihydroxyquinoline-2-carbonyl)-l-asparagyl]dopamine

Structural Information

Molecular Formula
C22H22N4O7
SMILES
C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)N[C@@H](CC(=O)N)C(=O)NCCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C22H22N4O7/c23-19(31)10-14(21(32)24-7-6-11-4-5-15(27)18(30)8-11)26-22(33)13-9-17(29)12-2-1-3-16(28)20(12)25-13/h1-5,8-9,14,27-28,30H,6-7,10H2,(H2,23,31)(H,24,32)(H,25,29)(H,26,33)/t14-/m0/s1
InChIKey
OXIVRKZLZLFMGQ-AWEZNQCLSA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.14883 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15611 201.9
[M+Na]+ 477.13805 204.6
[M-H]- 453.14155 202.6
[M+NH4]+ 472.18265 205.6
[M+K]+ 493.11199 201.5
[M+H-H2O]+ 437.14609 192.6
[M+HCOO]- 499.14703 216.1
[M+CH3COO]- 513.16268 235.5
[M+Na-2H]- 475.12350 200.9
[M]+ 454.14828 199.3
[M]- 454.14938 199.3
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.