PubChemLite - 72361-35-4 (C48H84O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C

InChI

InChI=1S/C48H84O6/c1-40(2)31-25-19-13-7-10-16-22-28-36-52-46(49)43-34-35-44(47(50)53-37-29-23-17-11-8-14-20-26-32-41(3)4)45(39-43)48(51)54-38-30-24-18-12-9-15-21-27-33-42(5)6/h34-35,39-42H,7-33,36-38H2,1-6H3

InChIKey

IGQFKXMQIMEIJV-UHFFFAOYSA-N

Compound name

tris(11-methyldodecyl) benzene-1,2,4-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]+	757.63408	279.8
[M+Na]+	779.61602	287.4
[M-H]-	755.61952	270.1
[M+NH4]+	774.66062	290.8
[M+K]+	795.58996	291.6
[M+H-H2O]+	739.62406	283.6
[M+HCOO]-	801.62500	278.8
[M+CH3COO]-	815.64065	296.7
[M+Na-2H]-	777.60147	263.8
[M]+	756.62625	281.7
[M]-	756.62735	281.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.63408

279.8

[M+Na]+

779.61602

287.4

[M-H]-

755.61952

270.1

[M+NH4]+

774.66062

290.8

[M+K]+

795.58996

291.6

[M+H-H2O]+

739.62406

283.6

[M+HCOO]-

801.62500

278.8

[M+CH3COO]-

815.64065

296.7

[M+Na-2H]-

777.60147

263.8

[M]+

756.62625

281.7

[M]-

756.62735

281.7

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

72361-35-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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