PubChemLite - 4-tert-butylthiacalix[4]arene (C40H48O4S4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C(=C1)SC3=CC(=CC(=C3O)SC4=CC(=CC(=C4O)SC5=C(C(=CC(=C5)C(C)(C)C)S2)O)C(C)(C)C)C(C)(C)C)O

InChI

InChI=1S/C40H48O4S4/c1-37(2,3)21-13-25-33(41)26(14-21)46-28-16-23(39(7,8)9)18-30(35(28)43)48-32-20-24(40(10,11)12)19-31(36(32)44)47-29-17-22(38(4,5)6)15-27(45-25)34(29)42/h13-20,41-44H,1-12H3

InChIKey

PDEJSTNRUYUEQL-UHFFFAOYSA-N

Compound name

5,11,17,23-tetratert-butyl-2,8,14,20-tetrathiapentacyclo[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]+	721.25078	254.2
[M+Na]+	743.23272	263.1
[M+NH4]+	738.27732	259.8
[M+K]+	759.20666	251.0
[M-H]-	719.23622	254.0
[M+Na-2H]-	741.21817	255.1
[M]+	720.24295	257.5
[M]-	720.24405	257.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.25078

254.2

[M+Na]+

743.23272

263.1

[M+NH4]+

738.27732

259.8

[M+K]+

759.20666

251.0

[M-H]-

719.23622

254.0

[M+Na-2H]-

741.21817

255.1

[M]+

720.24295

257.5

[M]-

720.24405

257.5

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

4-tert-butylthiacalix[4]arene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe