CID 122197278

Chembl3706523

Structural Information

Molecular Formula
C24H24N4O5
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H](C=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C24H24N4O5/c25-22(31)13-20(28-23(32)18-11-10-16-8-4-5-9-17(16)26-18)24(33)27-19(21(30)14-29)12-15-6-2-1-3-7-15/h1-11,14,19-21,30H,12-13H2,(H2,25,31)(H,27,33)(H,28,32)/t19-,20-,21+/m0/s1
InChIKey
LKXMNSKLVUAOEW-PCCBWWKXSA-N
Compound name
(2S)-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.17468 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18196 203.4
[M+Na]+ 471.16390 203.0
[M-H]- 447.16740 206.3
[M+NH4]+ 466.20850 208.2
[M+K]+ 487.13784 200.6
[M+H-H2O]+ 431.17194 193.1
[M+HCOO]- 493.17288 219.3
[M+CH3COO]- 507.18853 238.0
[M+Na-2H]- 469.14935 203.1
[M]+ 448.17413 201.1
[M]- 448.17523 201.1
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.