PubChemLite - Dtxsid501348664 (C18H18F11N3O7S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)NC(CS/C(=C\C=O)/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)NCC(=O)O)C(C(=O)O)N

InChI

InChI=1S/C18H18F11N3O7S/c19-14(20,15(21,22)16(23,24)17(25,26)18(27,28)29)9(3-4-33)40-6-8(12(37)31-5-11(35)36)32-10(34)2-1-7(30)13(38)39/h3-4,7-8H,1-2,5-6,30H2,(H,31,37)(H,32,34)(H,35,36)(H,38,39)/b9-3-

InChIKey

MJHWJXHZAJOZKV-OQFOIZHKSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-oxooct-2-en-3-yl]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]+	630.07628	197.6
[M+Na]+	652.05822	205.1
[M-H]-	628.06172	212.5
[M+NH4]+	647.10282	208.9
[M+K]+	668.03216	209.6
[M+H-H2O]+	612.06626	189.0
[M+HCOO]-	674.06720	193.3
[M+CH3COO]-	688.08285	258.2
[M+Na-2H]-	650.04367	192.1
[M]+	629.06845	188.4
[M]-	629.06955	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.07628

197.6

[M+Na]+

652.05822

205.1

[M-H]-

628.06172

212.5

[M+NH4]+

647.10282

208.9

[M+K]+

668.03216

209.6

[M+H-H2O]+

612.06626

189.0

[M+HCOO]-

674.06720

193.3

[M+CH3COO]-

688.08285

258.2

[M+Na-2H]-

650.04367

192.1

[M]+

629.06845

188.4

[M]-

629.06955

188.4

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

Dtxsid501348664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe