PubChemLite - Diethyl 2,6-dihydroxy-2,6-bis(nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate (C25H20F18O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1C(C(C(OC1(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O)C(=O)OCC)C2=CC=CC=C2

InChI

InChI=1S/C25H20F18O7/c1-3-48-14(44)12-11(10-8-6-5-7-9-10)13(15(45)49-4-2)17(47,19(28,29)21(32,33)23(36,37)25(41,42)43)50-16(12,46)18(26,27)20(30,31)22(34,35)24(38,39)40/h5-9,11-13,46-47H,3-4H2,1-2H3

InChIKey

VADLDXMTZVOQGZ-UHFFFAOYSA-N

Compound name

diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate

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]+	775.09944	208.1
[M+Na]+	797.08138	213.9
[M-H]-	773.08488	221.1
[M+NH4]+	792.12598	221.9
[M+K]+	813.05532	222.4
[M+H-H2O]+	757.08942	200.3
[M+HCOO]-	819.09036	229.7
[M+CH3COO]-	833.10601	272.3
[M+Na-2H]-	795.06683	204.0
[M]+	774.09161	205.9
[M]-	774.09271	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.09944

208.1

[M+Na]+

797.08138

213.9

[M-H]-

773.08488

221.1

[M+NH4]+

792.12598

221.9

[M+K]+

813.05532

222.4

[M+H-H2O]+

757.08942

200.3

[M+HCOO]-

819.09036

229.7

[M+CH3COO]-

833.10601

272.3

[M+Na-2H]-

795.06683

204.0

[M]+

774.09161

205.9

[M]-

774.09271

205.9

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

Diethyl 2,6-dihydroxy-2,6-bis(nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe