PubChemLite - Schembl25423867 (C27H35F15O12S)

Structural Information

Molecular Formula

SMILES

CCC(COCC(C(F)(F)F)(F)F)OC(=O)CC(C(C(=O)OC(CC)COCC(C(F)(F)F)(F)F)S(=O)(=O)O)C(=O)OC(CC)COCC(C(F)(F)F)(F)F

InChI

InChI=1S/C27H35F15O12S/c1-4-14(8-49-11-22(28,29)25(34,35)36)52-18(43)7-17(20(44)53-15(5-2)9-50-12-23(30,31)26(37,38)39)19(55(46,47)48)21(45)54-16(6-3)10-51-13-24(32,33)27(40,41)42/h14-17,19H,4-13H2,1-3H3,(H,46,47,48)

InChIKey

WWJLFXJBYQZNEB-UHFFFAOYSA-N

Compound name

1,5-dioxo-1,5-bis[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yloxy]-3-[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yloxycarbonyl]pentane-2-sulfonic 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]+	869.16823	269.7
[M+Na]+	891.15017	271.0
[M-H]-	867.15367	283.9
[M+NH4]+	886.19477	292.2
[M+K]+	907.12411	284.7
[M+H-H2O]+	851.15821	261.9
[M+HCOO]-	913.15915	266.2
[M+CH3COO]-	927.17480	283.5
[M+Na-2H]-	889.13562	259.1
[M]+	868.16040	273.6
[M]-	868.16150	273.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

869.16823

269.7

[M+Na]+

891.15017

271.0

[M-H]-

867.15367

283.9

[M+NH4]+

886.19477

292.2

[M+K]+

907.12411

284.7

[M+H-H2O]+

851.15821

261.9

[M+HCOO]-

913.15915

266.2

[M+CH3COO]-

927.17480

283.5

[M+Na-2H]-

889.13562

259.1

[M]+

868.16040

273.6

[M]-

868.16150

273.6

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

Schembl25423867

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe