Dtxsid401348716 (C15H13F15O7)

Structural Information

Molecular Formula

SMILES

CC(C(C(C(C(C(C(C(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/C15H13F15O7/c1-2(36-8-5(33)3(31)4(32)6(37-8)7(34)35)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-6,8,31-33H,1H3,(H,34,35)

InChIKey

HBCRAAGGUPYIKR-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-yloxy)oxane-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]+	591.049476	178.8
[M+Na]+	613.031418	181.9
[M-H]-	589.034924	189.7
[M+NH4]+	608.076023	186.5
[M+K]+	629.005358	188.9
[M+H-H2O]+	573.039460	169.4
[M+HCOO]-	635.040401	197.5
[M+CH3COO]-	649.056051	245.1
[M+Na-2H]-	611.016866	173.9
[M]+	590.04165142	174.8
[M]-	590.04274858	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.049476

178.8

[M+Na]+

613.031418

181.9

[M-H]-

589.034924

189.7

[M+NH4]+

608.076023

186.5

[M+K]+

629.005358

188.9

[M+H-H2O]+

573.039460

169.4

[M+HCOO]-

635.040401

197.5

[M+CH3COO]-

649.056051

245.1

[M+Na-2H]-

611.016866

173.9

[M]+

590.04165142

174.8

[M]-

590.04274858

174.8

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

Dtxsid401348716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe