PubChemLite - N-[3-(dimethylamino)propyl]-n-[(pentadecafluoroheptyl)sulfonyl]-beta-alanine (C15H17F15N2O4S)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C15H17F15N2O4S/c1-31(2)5-3-6-32(7-4-8(33)34)37(35,36)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h3-7H2,1-2H3,(H,33,34)

InChIKey

AFBMPICOPALERX-UHFFFAOYSA-N

Compound name

3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propanoic 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]+	607.07424	196.6
[M+Na]+	629.05618	203.6
[M-H]-	605.05968	209.1
[M+NH4]+	624.10078	211.1
[M+K]+	645.03012	212.2
[M+H-H2O]+	589.06422	186.4
[M+HCOO]-	651.06516	208.6
[M+CH3COO]-	665.08081	257.7
[M+Na-2H]-	627.04163	193.6
[M]+	606.06641	195.3
[M]-	606.06751	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.07424

196.6

[M+Na]+

629.05618

203.6

[M-H]-

605.05968

209.1

[M+NH4]+

624.10078

211.1

[M+K]+

645.03012

212.2

[M+H-H2O]+

589.06422

186.4

[M+HCOO]-

651.06516

208.6

[M+CH3COO]-

665.08081

257.7

[M+Na-2H]-

627.04163

193.6

[M]+

606.06641

195.3

[M]-

606.06751

195.3

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

N-[3-(dimethylamino)propyl]-n-[(pentadecafluoroheptyl)sulfonyl]-beta-alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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