PubChemLite - 4-tert-butylcalix[6]arene (C66H84O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)CC6=C(C(=CC(=C6)C(C)(C)C)CC7=C(C(=CC(=C7)C(C)(C)C)C2)O)O)C(C)(C)C)C(C)(C)C)C(C)(C)C)O

InChI

InChI=1S/C66H84O6/c1-61(2,3)49-25-37-19-39-27-50(62(4,5)6)29-41(56(39)68)21-43-31-52(64(10,11)12)33-45(58(43)70)23-47-35-54(66(16,17)18)36-48(60(47)72)24-46-34-53(65(13,14)15)32-44(59(46)71)22-42-30-51(63(7,8)9)28-40(57(42)69)20-38(26-49)55(37)67/h25-36,67-72H,19-24H2,1-18H3

InChIKey

UOEYZAXKBKAKRO-UHFFFAOYSA-N

Compound name

5,11,17,23,29,35-hexatert-butylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-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]+	973.63408	324.1
[M+Na]+	995.61602	339.8
[M-H]-	971.61952	327.1
[M+NH4]+	990.66062	329.2
[M+K]+	1011.5900	315.0
[M+H-H2O]+	955.62406	301.7
[M+HCOO]-	1017.6250	329.4
[M+CH3COO]-	1031.6407	331.0
[M+Na-2H]-	993.60147	336.8
[M]+	972.62625	353.6
[M]-	972.62735	353.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

973.63408

324.1

[M+Na]+

995.61602

339.8

[M-H]-

971.61952

327.1

[M+NH4]+

990.66062

329.2

[M+K]+

1011.5900

315.0

[M+H-H2O]+

955.62406

301.7

[M+HCOO]-

1017.6250

329.4

[M+CH3COO]-

1031.6407

331.0

[M+Na-2H]-

993.60147

336.8

[M]+

972.62625

353.6

[M]-

972.62735

353.6

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

4-tert-butylcalix[6]arene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe