PubChemLite - 80621-17-6 (C13H17F13N2O5S2)

Structural Information

Molecular Formula

SMILES

CN(CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O

InChI

InChI=1S/C13H17F13N2O5S2/c1-28(6-3-7-34(29,30)31)5-2-4-27-35(32,33)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h27H,2-7H2,1H3,(H,29,30,31)

InChIKey

NVZKJWGGYRLQDE-UHFFFAOYSA-N

Compound name

3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonic 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]+	593.04438	187.0
[M+Na]+	615.02632	190.7
[M-H]-	591.02982	195.1
[M+NH4]+	610.07092	196.8
[M+K]+	631.00026	198.1
[M+H-H2O]+	575.03436	174.9
[M+HCOO]-	637.03530	202.1
[M+CH3COO]-	651.05095	248.9
[M+Na-2H]-	613.01177	182.4
[M]+	592.03655	187.8
[M]-	592.03765	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.04438

187.0

[M+Na]+

615.02632

190.7

[M-H]-

591.02982

195.1

[M+NH4]+

610.07092

196.8

[M+K]+

631.00026

198.1

[M+H-H2O]+

575.03436

174.9

[M+HCOO]-

637.03530

202.1

[M+CH3COO]-

651.05095

248.9

[M+Na-2H]-

613.01177

182.4

[M]+

592.03655

187.8

[M]-

592.03765

187.8

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

80621-17-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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