PubChemLite - Dtxsid001349005 (C13H20F3N3O7S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)NC(CSCC(C(F)(F)F)O)C(=O)NCC(=O)O)C(C(=O)O)N

InChI

InChI=1S/C13H20F3N3O7S/c14-13(15,16)8(20)5-27-4-7(11(24)18-3-10(22)23)19-9(21)2-1-6(17)12(25)26/h6-8,20H,1-5,17H2,(H,18,24)(H,19,21)(H,22,23)(H,25,26)

InChIKey

PRQRDVLBLUBQEO-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic 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]+	420.10468	185.9
[M+Na]+	442.08662	198.1
[M-H]-	418.09012	196.2
[M+NH4]+	437.13122	192.7
[M+K]+	458.06056	183.5
[M+H-H2O]+	402.09466	176.1
[M+HCOO]-	464.09560	181.8
[M+CH3COO]-	478.11125	223.9
[M+Na-2H]-	440.07207	178.6
[M]+	419.09685	179.4
[M]-	419.09795	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.10468

185.9

[M+Na]+

442.08662

198.1

[M-H]-

418.09012

196.2

[M+NH4]+

437.13122

192.7

[M+K]+

458.06056

183.5

[M+H-H2O]+

402.09466

176.1

[M+HCOO]-

464.09560

181.8

[M+CH3COO]-

478.11125

223.9

[M+Na-2H]-

440.07207

178.6

[M]+

419.09685

179.4

[M]-

419.09795

179.4

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

Dtxsid001349005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe