PubChemLite - Dtxsid201043837 (C27H29F21O12S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H29F21O12S/c1-11(5-55-8-19(28,29)22(34,35)25(40,41)42)58-15(49)4-14(17(50)59-12(2)6-56-9-20(30,31)23(36,37)26(43,44)45)16(61(52,53)54)18(51)60-13(3)7-57-10-21(32,33)24(38,39)27(46,47)48/h11-14,16H,4-10H2,1-3H3,(H,52,53,54)

InChIKey

WOJYQKTXYYGHKE-UHFFFAOYSA-N

Compound name

1,5-bis[1-(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-yloxy]-3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-yloxycarbonyl]-1,5-dioxopentane-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]+	977.11171	283.5
[M+Na]+	999.09365	283.9
[M-H]-	975.09715	301.3
[M+NH4]+	994.13825	306.6
[M+K]+	1015.0676	300.9
[M+H-H2O]+	959.10169	272.5
[M+HCOO]-	1021.1026	281.3
[M+CH3COO]-	1035.1183	289.6
[M+Na-2H]-	997.07910	274.8
[M]+	976.10388	288.4
[M]-	976.10498	288.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

977.11171

283.5

[M+Na]+

999.09365

283.9

[M-H]-

975.09715

301.3

[M+NH4]+

994.13825

306.6

[M+K]+

1015.0676

300.9

[M+H-H2O]+

959.10169

272.5

[M+HCOO]-

1021.1026

281.3

[M+CH3COO]-

1035.1183

289.6

[M+Na-2H]-

997.07910

274.8

[M]+

976.10388

288.4

[M]-

976.10498

288.4

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

Dtxsid201043837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe