PubChemLite - 5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)calix[4]arene-25,26,27,28-tetrol (C60H88O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C60H88O4/c1-53(2,3)33-57(13,14)45-25-37-21-39-27-46(58(15,16)34-54(4,5)6)29-41(50(39)62)23-43-31-48(60(19,20)36-56(10,11)12)32-44(52(43)64)24-42-30-47(59(17,18)35-55(7,8)9)28-40(51(42)63)22-38(26-45)49(37)61/h25-32,61-64H,21-24,33-36H2,1-20H3

InChIKey

KCUQVAUQRGDGKP-UHFFFAOYSA-N

Compound name

5,11,17,23-tetrakis(2,4,4-trimethylpentan-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]+	873.67558	323.1
[M+Na]+	895.65752	318.3
[M-H]-	871.66102	315.4
[M+NH4]+	890.70212	316.4
[M+K]+	911.63146	318.8
[M+H-H2O]+	855.66556	319.6
[M+HCOO]-	917.66650	305.7
[M+CH3COO]-	931.68215	308.1
[M+Na-2H]-	893.64297	326.2
[M]+	872.66775	325.7
[M]-	872.66885	325.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.67558

323.1

[M+Na]+

895.65752

318.3

[M-H]-

871.66102

315.4

[M+NH4]+

890.70212

316.4

[M+K]+

911.63146

318.8

[M+H-H2O]+

855.66556

319.6

[M+HCOO]-

917.66650

305.7

[M+CH3COO]-

931.68215

308.1

[M+Na-2H]-

893.64297

326.2

[M]+

872.66775

325.7

[M]-

872.66885

325.7

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

5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)calix[4]arene-25,26,27,28-tetrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe