PubChemLite - 3126-80-5 (C42H70O8)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)COC(=O)C1=CC(=C(C=C1C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC

InChI

InChI=1S/C42H70O8/c1-9-17-21-31(13-5)27-47-39(43)35-25-37(41(45)49-29-33(15-7)23-19-11-3)38(42(46)50-30-34(16-8)24-20-12-4)26-36(35)40(44)48-28-32(14-6)22-18-10-2/h25-26,31-34H,9-24,27-30H2,1-8H3

InChIKey

GNCDUZFXTFAOBE-UHFFFAOYSA-N

Compound name

tetrakis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate

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]+	703.51438	284.6
[M+Na]+	725.49632	283.2
[M+NH4]+	720.54092	289.6
[M+K]+	741.47026	284.6
[M-H]-	701.49982	277.5
[M+Na-2H]-	723.48177	283.7
[M]+	702.50655	283.2
[M]-	702.50765	283.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.51438

284.6

[M+Na]+

725.49632

283.2

[M+NH4]+

720.54092

289.6

[M+K]+

741.47026

284.6

[M-H]-

701.49982

277.5

[M+Na-2H]-

723.48177

283.7

[M]+

702.50655

283.2

[M]-

702.50765

283.2

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

3126-80-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe