PubChemLite - Dtxsid801348637 (C18H20F11N3O7S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)NC(CS/C(=C\CO)/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/C18H20F11N3O7S/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/h3,7-8,33H,1-2,4-6,30H2,(H,31,37)(H,32,34)(H,35,36)(H,38,39)/b9-3-

InChIKey

SZLFSECIPCQPQO-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-hydroxyoct-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]+	632.09194	196.8
[M+Na]+	654.07388	202.8
[M-H]-	630.07738	210.5
[M+NH4]+	649.11848	205.6
[M+K]+	670.04782	207.7
[M+H-H2O]+	614.08192	187.0
[M+HCOO]-	676.08286	190.3
[M+CH3COO]-	690.09851	257.2
[M+Na-2H]-	652.05933	190.3
[M]+	631.08411	186.5
[M]-	631.08521	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.09194

196.8

[M+Na]+

654.07388

202.8

[M-H]-

630.07738

210.5

[M+NH4]+

649.11848

205.6

[M+K]+

670.04782

207.7

[M+H-H2O]+

614.08192

187.0

[M+HCOO]-

676.08286

190.3

[M+CH3COO]-

690.09851

257.2

[M+Na-2H]-

652.05933

190.3

[M]+

631.08411

186.5

[M]-

631.08521

186.5

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

Dtxsid801348637

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe