PubChemLite - 788772-31-6 (C14H19F13N2O6S2)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN(CC(CS(=O)(=O)O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C14H19F13N2O6S2/c1-28(2)4-3-5-29(6-8(30)7-36(31,32)33)37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h8,30H,3-7H2,1-2H3,(H,31,32,33)

InChIKey

PICDOBBGSXEWGK-UHFFFAOYSA-N

Compound name

3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-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]+	623.05495	196.2
[M+Na]+	645.03689	200.1
[M-H]-	621.04039	207.2
[M+NH4]+	640.08149	209.2
[M+K]+	661.01083	208.6
[M+H-H2O]+	605.04493	185.1
[M+HCOO]-	667.04587	206.6
[M+CH3COO]-	681.06152	254.2
[M+Na-2H]-	643.02234	191.6
[M]+	622.04712	197.4
[M]-	622.04822	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.05495

196.2

[M+Na]+

645.03689

200.1

[M-H]-

621.04039

207.2

[M+NH4]+

640.08149

209.2

[M+K]+

661.01083

208.6

[M+H-H2O]+

605.04493

185.1

[M+HCOO]-

667.04587

206.6

[M+CH3COO]-

681.06152

254.2

[M+Na-2H]-

643.02234

191.6

[M]+

622.04712

197.4

[M]-

622.04822

197.4

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

788772-31-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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