PubChemLite - Dtxsid901032827 (C15H18F15N2O4S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCNS(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(=O)O

InChI

InChI=1S/C15H17F15N2O4S/c1-32(2,7-4-8(33)34)6-3-5-31-37(35,36)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h31H,3-7H2,1-2H3/p+1

InChIKey

MENQESNTUQCJLG-UHFFFAOYSA-O

Compound name

2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium

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]+	608.08205	205.7
[M+Na]+	630.06399	209.5
[M-H]-	606.06749	217.4
[M+NH4]+	625.10859	215.8
[M+K]+	646.03793	216.9
[M+H-H2O]+	590.07203	188.2
[M+HCOO]-	652.07297	223.2
[M+CH3COO]-	666.08862	247.9
[M+Na-2H]-	628.04944	200.3
[M]+	607.07422	203.1
[M]-	607.07532	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.08205

205.7

[M+Na]+

630.06399

209.5

[M-H]-

606.06749

217.4

[M+NH4]+

625.10859

215.8

[M+K]+

646.03793

216.9

[M+H-H2O]+

590.07203

188.2

[M+HCOO]-

652.07297

223.2

[M+CH3COO]-

666.08862

247.9

[M+Na-2H]-

628.04944

200.3

[M]+

607.07422

203.1

[M]-

607.07532

203.1

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

Dtxsid901032827

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe