PubChemLite - 4-tert-butylcalix[5]arene (C55H70O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)C(C)(C)C)CC6=C(C(=CC(=C6)C(C)(C)C)C2)O)O)C(C)(C)C)C(C)(C)C)O

InChI

InChI=1S/C55H70O5/c1-51(2,3)41-21-31-16-33-23-42(52(4,5)6)25-35(47(33)57)18-37-27-44(54(10,11)12)29-39(49(37)59)20-40-30-45(55(13,14)15)28-38(50(40)60)19-36-26-43(53(7,8)9)24-34(48(36)58)17-32(22-41)46(31)56/h21-30,56-60H,16-20H2,1-15H3

InChIKey

HTJNUHSOASZVHV-UHFFFAOYSA-N

Compound name

5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol

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]+	811.52962	315.7
[M+Na]+	833.51156	313.9
[M-H]-	809.51506	309.2
[M+NH4]+	828.55616	311.3
[M+K]+	849.48550	313.5
[M+H-H2O]+	793.51960	310.5
[M+HCOO]-	855.52054	300.6
[M+CH3COO]-	869.53619	294.5
[M+Na-2H]-	831.49701	315.2
[M]+	810.52179	315.9
[M]-	810.52289	315.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.52962

315.7

[M+Na]+

833.51156

313.9

[M-H]-

809.51506

309.2

[M+NH4]+

828.55616

311.3

[M+K]+

849.48550

313.5

[M+H-H2O]+

793.51960

310.5

[M+HCOO]-

855.52054

300.6

[M+CH3COO]-

869.53619

294.5

[M+Na-2H]-

831.49701

315.2

[M]+

810.52179

315.9

[M]-

810.52289

315.9

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

4-tert-butylcalix[5]arene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe