PubChemLite - P-isopropylcalix[4]arene (C40H48O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H48O4/c1-21(2)25-9-29-17-31-11-26(22(3)4)13-33(38(31)42)19-35-15-28(24(7)8)16-36(40(35)44)20-34-14-27(23(5)6)12-32(39(34)43)18-30(10-25)37(29)41/h9-16,21-24,41-44H,17-20H2,1-8H3

InChIKey

UHLRPXXFPYMCAE-UHFFFAOYSA-N

Compound name

5,11,17,23-tetra(propan-2-yl)pentacyclo[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]+	593.36258	257.3
[M+Na]+	615.34452	259.0
[M-H]-	591.34802	252.0
[M+NH4]+	610.38912	260.7
[M+K]+	631.31846	254.7
[M+H-H2O]+	575.35256	252.6
[M+HCOO]-	637.35350	254.3
[M+CH3COO]-	651.36915	257.3
[M+Na-2H]-	613.32997	249.5
[M]+	592.35475	256.8
[M]-	592.35585	256.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.36258

257.3

[M+Na]+

615.34452

259.0

[M-H]-

591.34802

252.0

[M+NH4]+

610.38912

260.7

[M+K]+

631.31846

254.7

[M+H-H2O]+

575.35256

252.6

[M+HCOO]-

637.35350

254.3

[M+CH3COO]-

651.36915

257.3

[M+Na-2H]-

613.32997

249.5

[M]+

592.35475

256.8

[M]-

592.35585

256.8

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

P-isopropylcalix[4]arene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe