PubChemLite - Dtxsid501348783 (C13H11F11N2O5S)

Structural Information

Molecular Formula

SMILES

C(C(C(=O)NCC(=O)O)N)S/C(=C\C(=O)O)/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C13H11F11N2O5S/c14-9(15,10(16,17)11(18,19)12(20,21)13(22,23)24)5(1-6(27)28)32-3-4(25)8(31)26-2-7(29)30/h1,4H,2-3,25H2,(H,26,31)(H,27,28)(H,29,30)/b5-1-

InChIKey

MZEPUAVAPVRERS-KTAJNNJTSA-N

Compound name

(Z)-3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4,4,5,5,6,6,7,7,8,8,8-undecafluorooct-2-enoic 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]+	517.02858	178.0
[M+Na]+	539.01052	184.6
[M-H]-	515.01402	187.7
[M+NH4]+	534.05512	185.7
[M+K]+	554.98446	187.9
[M+H-H2O]+	499.01856	169.5
[M+HCOO]-	561.01950	180.7
[M+CH3COO]-	575.03515	236.8
[M+Na-2H]-	536.99597	173.3
[M]+	516.02075	170.4
[M]-	516.02185	170.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.02858

178.0

[M+Na]+

539.01052

184.6

[M-H]-

515.01402

187.7

[M+NH4]+

534.05512

185.7

[M+K]+

554.98446

187.9

[M+H-H2O]+

499.01856

169.5

[M+HCOO]-

561.01950

180.7

[M+CH3COO]-

575.03515

236.8

[M+Na-2H]-

536.99597

173.3

[M]+

516.02075

170.4

[M]-

516.02185

170.4

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

Dtxsid501348783

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe