PubChemLite - (2s)-2-[[(2s)-2-[[(2s)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (C14H28N3O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H28N3O6P/c1-8(2)7-11(14(20)21)17-12(18)9(3)16-13(19)10(15)5-6-24(4,22)23/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)(H,22,23)/t9-,10-,11-/m0/s1

InChIKey

GRIZBDACBCXJCF-DCAQKATOSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]-4-methylpentanoic 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]+	366.17885	186.6
[M+Na]+	388.16079	201.7
[M+NH4]+	383.20539	198.9
[M+K]+	404.13473	195.7
[M-H]-	364.16429	198.2
[M+Na-2H]-	386.14624	180.4
[M]+	365.17102	194.3
[M]-	365.17212	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.17885

186.6

[M+Na]+

388.16079

201.7

[M+NH4]+

383.20539

198.9

[M+K]+

404.13473

195.7

[M-H]-

364.16429

198.2

[M+Na-2H]-

386.14624

180.4

[M]+

365.17102

194.3

[M]-

365.17212

194.3

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

(2s)-2-[[(2s)-2-[[(2s)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe