Dtxsid601348998 (C13H18F3N3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H18F3N3O7S/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/h6-7H,1-5,17H2,(H,18,24)(H,19,21)(H,22,23)(H,25,26)

InChIKey

RPJBLOQRVGLINC-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3,3,3-trifluoro-2-oxopropyl)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]+	418.089036	185.5
[M+Na]+	440.070978	198.9
[M-H]-	416.074484	196.6
[M+NH4]+	435.115583	194.5
[M+K]+	456.044918	183.9
[M+H-H2O]+	400.079020	175.6
[M+HCOO]-	462.079961	183.4
[M+CH3COO]-	476.095611	225.1
[M+Na-2H]-	438.056426	178.7
[M]+	417.08121142	179.8
[M]-	417.08230858	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.089036

185.5

[M+Na]+

440.070978

198.9

[M-H]-

416.074484

196.6

[M+NH4]+

435.115583

194.5

[M+K]+

456.044918

183.9

[M+H-H2O]+

400.079020

175.6

[M+HCOO]-

462.079961

183.4

[M+CH3COO]-

476.095611

225.1

[M+Na-2H]-

438.056426

178.7

[M]+

417.08121142

179.8

[M]-

417.08230858

179.8

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

Dtxsid601348998

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe