PubChemLite - Dtxsid501348638 (C13H13F11N2O4S)

Structural Information

Molecular Formula

SMILES

C(/C=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\SCC(C(=O)NCC(=O)O)N)O

InChI

InChI=1S/C13H13F11N2O4S/c14-9(15,10(16,17)11(18,19)12(20,21)13(22,23)24)6(1-2-27)31-4-5(25)8(30)26-3-7(28)29/h1,5,27H,2-4,25H2,(H,26,30)(H,28,29)/b6-1-

InChIKey

IEBOLNYIUFKLEZ-BHQIHCQQSA-N

Compound name

2-[[2-amino-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanylpropanoyl]amino]acetic 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]+	503.04930	177.6
[M+Na]+	525.03124	183.8
[M-H]-	501.03474	184.8
[M+NH4]+	520.07584	182.9
[M+K]+	541.00518	186.9
[M+H-H2O]+	485.03928	168.4
[M+HCOO]-	547.04022	181.8
[M+CH3COO]-	561.05587	234.9
[M+Na-2H]-	523.01669	172.3
[M]+	502.04147	169.8
[M]-	502.04257	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.04930

177.6

[M+Na]+

525.03124

183.8

[M-H]-

501.03474

184.8

[M+NH4]+

520.07584

182.9

[M+K]+

541.00518

186.9

[M+H-H2O]+

485.03928

168.4

[M+HCOO]-

547.04022

181.8

[M+CH3COO]-

561.05587

234.9

[M+Na-2H]-

523.01669

172.3

[M]+

502.04147

169.8

[M]-

502.04257

169.8

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

Dtxsid501348638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe