PubChemLite - Dioctyldodecyl fluoroheptyl citrate (C53H91F11O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(CCCCCCCC)COC(=O)CC(CC(=O)OCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)O

InChI

InChI=1S/C53H91F11O7/c1-5-9-13-17-21-23-27-31-34-43(33-29-25-19-15-11-7-3)41-70-46(66)40-48(68,39-45(65)69-38-37-49(54,55)50(56,57)51(58,59)52(60,61)53(62,63)64)47(67)71-42-44(35-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h43-44,68H,5-42H2,1-4H3

InChIKey

CKLFCQSAMZMOJN-UHFFFAOYSA-N

Compound name

1-O,2-O-bis(2-octyldodecyl) 3-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 2-hydroxypropane-1,2,3-tricarboxylate

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]+	1049.6662	311.3
[M+Na]+	1071.6481	311.3
[M-H]-	1047.6516	311.1
[M+NH4]+	1066.6927	326.9
[M+K]+	1087.6221	331.5
[M+H-H2O]+	1031.6562	301.2
[M+HCOO]-	1093.6571	306.2
[M+CH3COO]-	1107.6728	328.0
[M+Na-2H]-	1069.6336	292.7
[M]+	1048.6584	314.5
[M]-	1048.6594	314.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1049.6662

311.3

[M+Na]+

1071.6481

311.3

[M-H]-

1047.6516

311.1

[M+NH4]+

1066.6927

326.9

[M+K]+

1087.6221

331.5

[M+H-H2O]+

1031.6562

301.2

[M+HCOO]-

1093.6571

306.2

[M+CH3COO]-

1107.6728

328.0

[M+Na-2H]-

1069.6336

292.7

[M]+

1048.6584

314.5

[M]-

1048.6594

314.5

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

Dioctyldodecyl fluoroheptyl citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe