PubChemLite - N-acetylphosphinothricin tripeptide (C13H24N3O7P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)NC(=O)C

InChI

InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/t7-,8-,10-/m0/s1

InChIKey

KDOSWTYNZQCOFJ-NRPADANISA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid

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]+	366.14248	187.5
[M+Na]+	388.12442	199.0
[M-H]-	364.12792	198.5
[M+NH4]+	383.16902	195.2
[M+K]+	404.09836	190.0
[M+H-H2O]+	348.13246	180.1
[M+HCOO]-	410.13340	184.8
[M+CH3COO]-	424.14905	220.8
[M+Na-2H]-	386.10987	180.2
[M]+	365.13465	179.0
[M]-	365.13575	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.14248

187.5

[M+Na]+

388.12442

199.0

[M-H]-

364.12792

198.5

[M+NH4]+

383.16902

195.2

[M+K]+

404.09836

190.0

[M+H-H2O]+

348.13246

180.1

[M+HCOO]-

410.13340

184.8

[M+CH3COO]-

424.14905

220.8

[M+Na-2H]-

386.10987

180.2

[M]+

365.13465

179.0

[M]-

365.13575

179.0

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

N-acetylphosphinothricin tripeptide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe