CID 504828

Kyknfsxxjbyenh-aweznqclsa-n

Structural Information

Molecular Formula
C22H21N3O8
SMILES
C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C22H21N3O8/c26-15-5-4-11(8-18(15)29)6-7-23-21(32)14(10-19(30)31)25-22(33)13-9-17(28)12-2-1-3-16(27)20(12)24-13/h1-5,8-9,14,26-27,29H,6-7,10H2,(H,23,32)(H,24,28)(H,25,33)(H,30,31)/t14-/m0/s1
InChIKey
KYKNFSXXJBYENH-AWEZNQCLSA-N
Compound name
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

455.13287 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.14015 200.5
[M+Na]+ 478.12209 203.3
[M-H]- 454.12559 200.3
[M+NH4]+ 473.16669 203.9
[M+K]+ 494.09603 200.4
[M+H-H2O]+ 438.13013 191.4
[M+HCOO]- 500.13107 212.9
[M+CH3COO]- 514.14672 230.7
[M+Na-2H]- 476.10754 199.7
[M]+ 455.13232 199.2
[M]- 455.13342 199.2
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.