PubChemLite - Dtxsid701348703 (C15H12F15NO4S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC(CS/C(=C\CO)/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O

InChI

InChI=1S/C15H12F15NO4S/c1-5(33)31-6(8(34)35)4-36-7(2-3-32)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2,6,32H,3-4H2,1H3,(H,31,33)(H,34,35)/b7-2-

InChIKey

DKDVVAGXPDRXSP-UQCOIBPSSA-N

Compound name

2-acetamido-3-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-hydroxydec-2-en-3-yl]sulfanylpropanoic 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]+	588.03208	192.7
[M+Na]+	610.01402	196.9
[M-H]-	586.01752	201.6
[M+NH4]+	605.05862	202.2
[M+K]+	625.98796	205.6
[M+H-H2O]+	570.02206	182.0
[M+HCOO]-	632.02300	199.4
[M+CH3COO]-	646.03865	246.3
[M+Na-2H]-	607.99947	187.9
[M]+	587.02425	188.3
[M]-	587.02535	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.03208

192.7

[M+Na]+

610.01402

196.9

[M-H]-

586.01752

201.6

[M+NH4]+

605.05862

202.2

[M+K]+

625.98796

205.6

[M+H-H2O]+

570.02206

182.0

[M+HCOO]-

632.02300

199.4

[M+CH3COO]-

646.03865

246.3

[M+Na-2H]-

607.99947

187.9

[M]+

587.02425

188.3

[M]-

587.02535

188.3

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

Dtxsid701348703

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe