PubChemLite - 93128-61-1 (C15H16F13NO5S)

Structural Information

Molecular Formula

SMILES

C(CSCC(CN[C@@H](CC(=O)O)C(=O)O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C15H16F13NO5S/c16-10(17,1-2-35-5-6(30)4-29-7(9(33)34)3-8(31)32)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h6-7,29-30H,1-5H2,(H,31,32)(H,33,34)/t6?,7-/m0/s1

InChIKey

ORNACRPNHJDDOQ-MLWJPKLSSA-N

Compound name

(2S)-2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]amino]butanedioic 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]+	570.06142	190.7
[M+Na]+	592.04336	193.3
[M-H]-	568.04686	196.9
[M+NH4]+	587.08796	197.2
[M+K]+	608.01730	200.7
[M+H-H2O]+	552.05140	180.1
[M+HCOO]-	614.05234	194.5
[M+CH3COO]-	628.06799	243.0
[M+Na-2H]-	590.02881	183.8
[M]+	569.05359	185.3
[M]-	569.05469	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.06142

190.7

[M+Na]+

592.04336

193.3

[M-H]-

568.04686

196.9

[M+NH4]+

587.08796

197.2

[M+K]+

608.01730

200.7

[M+H-H2O]+

552.05140

180.1

[M+HCOO]-

614.05234

194.5

[M+CH3COO]-

628.06799

243.0

[M+Na-2H]-

590.02881

183.8

[M]+

569.05359

185.3

[M]-

569.05469

185.3

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

93128-61-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe