PubChemLite - Schembl901647 (C13H8F17NO6S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)O)[C@@H](C(=O)O)NS(=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

InChI

InChI=1S/C13H8F17NO6S/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(36,37)31-3(5(34)35)1-2-4(32)33/h3,31H,1-2H2,(H,32,33)(H,34,35)/t3-/m0/s1

InChIKey

HCRKCTGHZXNNJK-VKHMYHEASA-N

Compound name

(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic 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]+	629.98738	187.8
[M+Na]+	651.96932	190.8
[M-H]-	627.97282	201.0
[M+NH4]+	647.01392	199.7
[M+K]+	667.94326	200.8
[M+H-H2O]+	611.97736	174.9
[M+HCOO]-	673.97830	198.5
[M+CH3COO]-	687.99395	249.6
[M+Na-2H]-	649.95477	184.7
[M]+	628.97955	186.2
[M]-	628.98065	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.98738

187.8

[M+Na]+

651.96932

190.8

[M-H]-

627.97282

201.0

[M+NH4]+

647.01392

199.7

[M+K]+

667.94326

200.8

[M+H-H2O]+

611.97736

174.9

[M+HCOO]-

673.97830

198.5

[M+CH3COO]-

687.99395

249.6

[M+Na-2H]-

649.95477

184.7

[M]+

628.97955

186.2

[M]-

628.98065

186.2

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

Schembl901647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe