Dtxsid301348713 (C15H11F17O7)

Structural Information

Molecular Formula

SMILES

C(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)OC1C(C(C(C(O1)C(=O)O)O)O)O

InChI

InChI=1S/C15H11F17O7/c16-8(17,1-38-7-4(35)2(33)3(34)5(39-7)6(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2-5,7,33-35H,1H2,(H,36,37)

InChIKey

RYSOJIPWMVREAU-UHFFFAOYSA-N

Compound name

6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3,4,5-trihydroxyoxane-2-carboxylic 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]+	627.030576	179.5
[M+Na]+	649.012518	181.8
[M-H]-	625.016024	190.6
[M+NH4]+	644.057123	187.1
[M+K]+	664.986458	190.1
[M+H-H2O]+	609.020560	168.5
[M+HCOO]-	671.021501	200.1
[M+CH3COO]-	685.037151	249.4
[M+Na-2H]-	646.997966	175.1
[M]+	626.02275142	175.7
[M]-	626.02384858	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.030576

179.5

[M+Na]+

649.012518

181.8

[M-H]-

625.016024

190.6

[M+NH4]+

644.057123

187.1

[M+K]+

664.986458

190.1

[M+H-H2O]+

609.020560

168.5

[M+HCOO]-

671.021501

200.1

[M+CH3COO]-

685.037151

249.4

[M+Na-2H]-

646.997966

175.1

[M]+

626.02275142

175.7

[M]-

626.02384858

175.7

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

Dtxsid301348713

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe