Chembl3706523 (C24H24N4O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	449.181956	203.4
[M+Na]+	471.163898	203.0
[M-H]-	447.167404	206.3
[M+NH4]+	466.208503	208.2
[M+K]+	487.137838	200.6
[M+H-H2O]+	431.171940	193.1
[M+HCOO]-	493.172881	219.3
[M+CH3COO]-	507.188531	238.0
[M+Na-2H]-	469.149346	203.1
[M]+	448.17413142	201.1
[M]-	448.17522858	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.181956

203.4

[M+Na]+

471.163898

203.0

[M-H]-

447.167404

206.3

[M+NH4]+

466.208503

208.2

[M+K]+

487.137838

200.6

[M+H-H2O]+

431.171940

193.1

[M+HCOO]-

493.172881

219.3

[M+CH3COO]-

507.188531

238.0

[M+Na-2H]-

469.149346

203.1

[M]+

448.17413142

201.1

[M]-

448.17522858

201.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl3706523

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe