CID 5288581

3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyri acid

Structural Information

Molecular Formula
C24H25N3O6S
SMILES
C1=CC2=C(C(=C1)O)N=C(C=C2)C(=O)NCCCC[C@@H](C3=CC=CS3)C(=O)N[C@@H](CC(=O)O)C=O
InChI
InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1
InChIKey
QXMPYGCWDMKRMF-IRXDYDNUSA-N
Compound name
(3S)-3-[[(2R)-6-[(8-hydroxyquinoline-2-carbonyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.1464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.15368 212.4
[M+Na]+ 506.13562 213.8
[M-H]- 482.13912 215.2
[M+NH4]+ 501.18022 218.6
[M+K]+ 522.10956 209.9
[M+H-H2O]+ 466.14366 203.7
[M+HCOO]- 528.14460 224.6
[M+CH3COO]- 542.16025 235.9
[M+Na-2H]- 504.12107 210.0
[M]+ 483.14585 216.9
[M]- 483.14695 216.9
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.