PubChemLite - 85237-80-5 (C42H68O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H68O12/c1-8-15-18-33(11-4)27-49-36(43)21-24-39(46)52-30-42(14-7,31-53-40(47)25-22-37(44)50-28-34(12-5)19-16-9-2)32-54-41(48)26-23-38(45)51-29-35(13-6)20-17-10-3/h21-26,33-35H,8-20,27-32H2,1-7H3

InChIKey

KBEQEPAQEBUMCY-UHFFFAOYSA-N

Compound name

4-O-[2,2-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxymethyl]butyl] 1-O-(2-ethylhexyl) but-2-enedioate

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]+	765.47835	284.8
[M+Na]+	787.46029	292.5
[M-H]-	763.46379	290.3
[M+NH4]+	782.50489	307.4
[M+K]+	803.43423	297.1
[M+H-H2O]+	747.46833	288.4
[M+HCOO]-	809.46927	277.7
[M+CH3COO]-	823.48492	286.6
[M+Na-2H]-	785.44574	271.3
[M]+	764.47052	291.4
[M]-	764.47162	291.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.47835

284.8

[M+Na]+

787.46029

292.5

[M-H]-

763.46379

290.3

[M+NH4]+

782.50489

307.4

[M+K]+

803.43423

297.1

[M+H-H2O]+

747.46833

288.4

[M+HCOO]-

809.46927

277.7

[M+CH3COO]-

823.48492

286.6

[M+Na-2H]-

785.44574

271.3

[M]+

764.47052

291.4

[M]-

764.47162

291.4

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

85237-80-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe