PubChemLite - Calix[6]arene (C42H36O6)

Structural Information

Molecular Formula

SMILES

C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=CC=CC(=C5O)CC6=CC=CC(=C6O)CC7=CC=CC1=C7O)O)O)O

InChI

InChI=1S/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2

InChIKey

JLSWUKWFQCVKCL-UHFFFAOYSA-N

Compound name

heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol

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]+	637.25844	238.8
[M+Na]+	659.24038	239.7
[M-H]-	635.24388	233.8
[M+NH4]+	654.28498	240.0
[M+K]+	675.21432	235.7
[M+H-H2O]+	619.24842	231.0
[M+HCOO]-	681.24936	234.0
[M+CH3COO]-	695.26501	237.7
[M+Na-2H]-	657.22583	242.1
[M]+	636.25061	234.2
[M]-	636.25171	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.25844

238.8

[M+Na]+

659.24038

239.7

[M-H]-

635.24388

233.8

[M+NH4]+

654.28498

240.0

[M+K]+

675.21432

235.7

[M+H-H2O]+

619.24842

231.0

[M+HCOO]-

681.24936

234.0

[M+CH3COO]-

695.26501

237.7

[M+Na-2H]-

657.22583

242.1

[M]+

636.25061

234.2

[M]-

636.25171

234.2

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

Calix[6]arene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe