PubChemLite - 4-tert-butylcalix[4]arene (C44H56O4)

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)C2)O)C(C)(C)C)C(C)(C)C)O

InChI

InChI=1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3

InChIKey

NVKLTRSBZLYZHK-UHFFFAOYSA-N

Compound name

5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

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]+	649.42513	264.0
[M+Na]+	671.40707	275.8
[M+NH4]+	666.45167	268.8
[M+K]+	687.38101	268.3
[M-H]-	647.41057	264.3
[M+Na-2H]-	669.39252	261.9
[M]+	648.41730	266.1
[M]-	648.41840	266.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.42513

264.0

[M+Na]+

671.40707

275.8

[M+NH4]+

666.45167

268.8

[M+K]+

687.38101

268.3

[M-H]-

647.41057

264.3

[M+Na-2H]-

669.39252

261.9

[M]+

648.41730

266.1

[M]-

648.41840

266.1

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

4-tert-butylcalix[4]arene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe