Chembl3706524 (C23H24N4O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(O)O)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2

InChI

InChI=1S/C23H24N4O5/c24-20(28)13-18(22(30)27-19(23(31)32)12-14-6-2-1-3-7-14)26-21(29)17-11-10-15-8-4-5-9-16(15)25-17/h1-11,18-19,23,31-32H,12-13H2,(H2,24,28)(H,26,29)(H,27,30)/t18-,19-/m0/s1

InChIKey

JWWYNZOXGNSUHE-OALUTQOASA-N

Compound name

(2S)-N-[(2S)-1,1-dihydroxy-3-phenylpropan-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]+	437.181956	199.2
[M+Na]+	459.163898	198.7
[M-H]-	435.167404	201.0
[M+NH4]+	454.208503	204.0
[M+K]+	475.137838	196.4
[M+H-H2O]+	419.171940	189.4
[M+HCOO]-	481.172881	213.9
[M+CH3COO]-	495.188531	233.8
[M+Na-2H]-	457.149346	199.1
[M]+	436.17413142	195.6
[M]-	436.17522858	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.181956

199.2

[M+Na]+

459.163898

198.7

[M-H]-

435.167404

201.0

[M+NH4]+

454.208503

204.0

[M+K]+

475.137838

196.4

[M+H-H2O]+

419.171940

189.4

[M+HCOO]-

481.172881

213.9

[M+CH3COO]-

495.188531

233.8

[M+Na-2H]-

457.149346

199.1

[M]+

436.17413142

195.6

[M]-

436.17522858

195.6

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

Chembl3706524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe