PubChemLite - Dimethoxypillar[5]arene (C45H50O10)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1CC3=CC(=C(CC4=CC(=C(CC5=C(C=C(CC6=C(C=C(C2)C(=C6)OC)OC)C(=C5)OC)OC)C=C4OC)OC)C=C3OC)OC)OC

InChI

InChI=1S/C45H50O10/c1-46-36-16-27-12-29-19-41(51-6)31(21-40(29)50-5)14-33-23-45(55-10)35(25-44(33)54-9)15-34-24-42(52-7)32(22-43(34)53-8)13-30-20-38(48-3)28(18-39(30)49-4)11-26(36)17-37(27)47-2/h16-25H,11-15H2,1-10H3

InChIKey

HJDHAGKELBPBLT-UHFFFAOYSA-N

Compound name

4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene

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]+	751.34768	342.9
[M+Na]+	773.32962	358.5
[M-H]-	749.33312	344.3
[M+NH4]+	768.37422	346.2
[M+K]+	789.30356	329.9
[M+H-H2O]+	733.33766	329.4
[M+HCOO]-	795.33860	345.8
[M+CH3COO]-	809.35425	346.0
[M+Na-2H]-	771.31507	340.9
[M]+	750.33985	354.2
[M]-	750.34095	354.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.34768

342.9

[M+Na]+

773.32962

358.5

[M-H]-

749.33312

344.3

[M+NH4]+

768.37422

346.2

[M+K]+

789.30356

329.9

[M+H-H2O]+

733.33766

329.4

[M+HCOO]-

795.33860

345.8

[M+CH3COO]-

809.35425

346.0

[M+Na-2H]-

771.31507

340.9

[M]+

750.33985

354.2

[M]-

750.34095

354.2

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

Dimethoxypillar[5]arene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe