PubChemLite - 85665-65-2 (C15H17F17N2O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H17F17N2O5S2/c1-34(6-3-7-40(35,36)37)5-2-4-33-41(38,39)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h33H,2-7H2,1H3,(H,35,36,37)

InChIKey

VVHKVNLGMCTIOS-UHFFFAOYSA-N

Compound name

3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]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]+	693.03804	199.0
[M+Na]+	715.01998	201.6
[M-H]-	691.02348	209.7
[M+NH4]+	710.06458	210.6
[M+K]+	730.99392	212.8
[M+H-H2O]+	675.02802	185.0
[M+HCOO]-	737.02896	213.4
[M+CH3COO]-	751.04461	262.1
[M+Na-2H]-	713.00543	195.2
[M]+	692.03021	200.2
[M]-	692.03131	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.03804

199.0

[M+Na]+

715.01998

201.6

[M-H]-

691.02348

209.7

[M+NH4]+

710.06458

210.6

[M+K]+

730.99392

212.8

[M+H-H2O]+

675.02802

185.0

[M+HCOO]-

737.02896

213.4

[M+CH3COO]-

751.04461

262.1

[M+Na-2H]-

713.00543

195.2

[M]+

692.03021

200.2

[M]-

692.03131

200.2

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

85665-65-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe