PubChemLite - Diphenyl tetrakis(hydroxymethyl)-bis(4-methoxyphenyl)[?]dicarboxylate (C42H42N2O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2C3(C4C5(C3N(C6C2(C(C6(C5C7=CC=C(C=C7)OC)CO)N4C(=O)OC8=CC=CC=C8)CO)C(=O)OC9=CC=CC=C9)CO)CO

InChI

InChI=1S/C42H42N2O10/c1-51-27-17-13-25(14-18-27)31-39(21-45)33-41(23-47)32(26-15-19-28(52-2)20-16-26)42(24-48)34(43(33)37(49)53-29-9-5-3-6-10-29)40(31,22-46)36(42)44(35(39)41)38(50)54-30-11-7-4-8-12-30/h3-20,31-36,45-48H,21-24H2,1-2H3

InChIKey

JNJJZAXKACBFFD-UHFFFAOYSA-N

Compound name

diphenyl 1,5,7,11-tetrakis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-3,9-dicarboxylate

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]+	735.29122	299.6
[M+Na]+	757.27316	293.8
[M-H]-	733.27666	298.3
[M+NH4]+	752.31776	291.8
[M+K]+	773.24710	300.1
[M+H-H2O]+	717.28120	272.8
[M+HCOO]-	779.28214	288.0
[M+CH3COO]-	793.29779	293.3
[M+Na-2H]-	755.25861	278.3
[M]+	734.28339	319.6
[M]-	734.28449	319.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.29122

299.6

[M+Na]+

757.27316

293.8

[M-H]-

733.27666

298.3

[M+NH4]+

752.31776

291.8

[M+K]+

773.24710

300.1

[M+H-H2O]+

717.28120

272.8

[M+HCOO]-

779.28214

288.0

[M+CH3COO]-

793.29779

293.3

[M+Na-2H]-

755.25861

278.3

[M]+

734.28339

319.6

[M]-

734.28449

319.6

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

Diphenyl tetrakis(hydroxymethyl)-bis(4-methoxyphenyl)[?]dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe