PubChemLite - 238742-84-2 (C28H18F34I2O4)

Structural Information

Molecular Formula

SMILES

C(CCC(=O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I)CC(=O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I

InChI

InChI=1S/C28H18F34I2O4/c29-13(30,15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)5-9(63)7-67-11(65)3-1-2-4-12(66)68-8-10(64)6-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62/h9-10H,1-8H2

InChIKey

XLQJVLIZYYUBIL-UHFFFAOYSA-N

Compound name

bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecyl) hexanedioate

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]+	1318.8824	316.1
[M+Na]+	1340.8643	317.4
[M-H]-	1316.8678	327.7
[M+NH4]+	1335.9089	328.6
[M+K]+	1356.8383	331.4
[M+H-H2O]+	1300.8724	305.9
[M+HCOO]-	1362.8733	321.1
[M+CH3COO]-	1376.8890	284.1
[M+Na-2H]-	1338.8498	313.1
[M]+	1317.8746	312.0
[M]-	1317.8756	312.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1318.8824

316.1

[M+Na]+

1340.8643

317.4

[M-H]-

1316.8678

327.7

[M+NH4]+

1335.9089

328.6

[M+K]+

1356.8383

331.4

[M+H-H2O]+

1300.8724

305.9

[M+HCOO]-

1362.8733

321.1

[M+CH3COO]-

1376.8890

284.1

[M+Na-2H]-

1338.8498

313.1

[M]+

1317.8746

312.0

[M]-

1317.8756

312.0

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

238742-84-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe