CID 366248

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

Structural Information

Molecular Formula
C60H88O4
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

compound 2d structure
1
Annotation Hits

0
References

177
Patents

872.6683 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.