CID 434172

4-tert-butylcalix[8]arene

Structural Information

Molecular Formula
C88H112O8
SMILES
CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)CC6=CC(=CC(=C6O)CC7=C(C(=CC(=C7)C(C)(C)C)CC8=C(C(=CC(=C8)C(C)(C)C)CC9=C(C(=CC(=C9)C(C)(C)C)C2)O)O)O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O
InChI
InChI=1S/C88H112O8/c1-81(2,3)65-33-49-25-51-35-66(82(4,5)6)37-53(74(51)90)27-55-39-68(84(10,11)12)41-57(76(55)92)29-59-43-70(86(16,17)18)45-61(78(59)94)31-63-47-72(88(22,23)24)48-64(80(63)96)32-62-46-71(87(19,20)21)44-60(79(62)95)30-58-42-69(85(13,14)15)40-56(77(58)93)28-54-38-67(83(7,8)9)36-52(75(54)91)26-50(34-65)73(49)89/h33-48,89-96H,25-32H2,1-24H3
InChIKey
OLZFZIXORGGLLS-UHFFFAOYSA-N
Compound name
5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

277
Patents

1296.8357 Da
Monoisotopic Mass

25.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1297.8430 329.4
[M+Na]+ 1319.8249 334.8
[M+NH4]+ 1314.8695 332.8
[M+K]+ 1335.7989 337.8
[M-H]- 1295.8284 331.6
[M+Na-2H]- 1317.8104 339.6
[M]+ 1296.8352 332.2
[M]- 1296.8362 332.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe