PubChemLite - 93776-11-5 (C31H45F19O11)

Structural Information

Molecular Formula

SMILES

COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(CC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C31H45F19O11/c1-52-2-3-53-4-5-54-6-7-55-8-9-56-10-11-57-12-13-58-14-15-59-16-17-60-18-19-61-21-22(51)20-23(32,33)25(35,36)27(39,40)29(43,44)28(41,42)26(37,38)24(34,30(45,46)47)31(48,49)50/h22,51H,2-21H2,1H3

InChIKey

XTGCLCQOUPEKCR-UHFFFAOYSA-N

Compound name

4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(trifluoromethyl)undecan-2-ol

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]+	955.27315	254.5
[M+Na]+	977.25509	251.8
[M-H]-	953.25859	261.2
[M+NH4]+	972.29969	268.8
[M+K]+	993.22903	267.9
[M+H-H2O]+	937.26313	241.5
[M+HCOO]-	999.26407	263.6
[M+CH3COO]-	1013.2797	295.9
[M+Na-2H]-	975.24054	243.1
[M]+	954.26532	256.8
[M]-	954.26642	256.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

955.27315

254.5

[M+Na]+

977.25509

251.8

[M-H]-

953.25859

261.2

[M+NH4]+

972.29969

268.8

[M+K]+

993.22903

267.9

[M+H-H2O]+

937.26313

241.5

[M+HCOO]-

999.26407

263.6

[M+CH3COO]-

1013.2797

295.9

[M+Na-2H]-

975.24054

243.1

[M]+

954.26532

256.8

[M]-

954.26642

256.8

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

93776-11-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe