PubChemLite - Ditert-butyl tetrakis(hydroxymethyl)-bis(4-methoxyphenyl)[?]dicarboxylate (C38H50N2O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1C2C3(C(C4(C1C5(C4N(C3C2(C5C6=CC=C(C=C6)OC)CO)C(=O)OC(C)(C)C)CO)CO)C7=CC=C(C=C7)OC)CO

InChI

InChI=1S/C38H50N2O10/c1-33(2,3)49-31(45)39-27-35(17-41)25(21-9-13-23(47-7)14-10-21)36(18-42)28(39)38(20-44)26(22-11-15-24(48-8)16-12-22)37(27,19-43)29(35)40(30(36)38)32(46)50-34(4,5)6/h9-16,25-30,41-44H,17-20H2,1-8H3

InChIKey

PJBFYUDZTFYDMA-UHFFFAOYSA-N

Compound name

ditert-butyl 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]+	695.35384	320.8
[M+Na]+	717.33578	314.3
[M-H]-	693.33928	314.1
[M+NH4]+	712.38038	315.4
[M+K]+	733.30972	321.5
[M+H-H2O]+	677.34382	301.5
[M+HCOO]-	739.34476	304.7
[M+CH3COO]-	753.36041	278.1
[M+Na-2H]-	715.32123	277.1
[M]+	694.34601	277.8
[M]-	694.34711	277.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.35384

320.8

[M+Na]+

717.33578

314.3

[M-H]-

693.33928

314.1

[M+NH4]+

712.38038

315.4

[M+K]+

733.30972

321.5

[M+H-H2O]+

677.34382

301.5

[M+HCOO]-

739.34476

304.7

[M+CH3COO]-

753.36041

278.1

[M+Na-2H]-

715.32123

277.1

[M]+

694.34601

277.8

[M]-

694.34711

277.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe