CID 3660446

4-tert-butylcalix[6]arene-hexaacetic acid hexaethyl ester

Structural Information

Molecular Formula
C90H120O18
SMILES
CCOC(=O)COC1=C2CC3=CC(=CC(=C3OCC(=O)OCC)CC4=CC(=CC(=C4OCC(=O)OCC)CC5=C(C(=CC(=C5)C(C)(C)C)CC6=C(C(=CC(=C6)C(C)(C)C)CC7=C(C(=CC(=C7)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)OCC(=O)OCC)OCC(=O)OCC)OCC(=O)OCC)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C90H120O18/c1-25-97-73(91)49-103-79-55-31-57-39-68(86(10,11)12)41-59(80(57)104-50-74(92)98-26-2)33-61-43-70(88(16,17)18)45-63(82(61)106-52-76(94)100-28-4)35-65-47-72(90(22,23)24)48-66(84(65)108-54-78(96)102-30-6)36-64-46-71(89(19,20)21)44-62(83(64)107-53-77(95)101-29-5)34-60-42-69(87(13,14)15)40-58(81(60)105-51-75(93)99-27-3)32-56(79)38-67(37-55)85(7,8)9/h37-48H,25-36,49-54H2,1-24H3
InChIKey
SRCAFCZTEHDYRE-UHFFFAOYSA-N
Compound name
ethyl 2-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(2-ethoxy-2-oxoethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

1488.8474 Da
Monoisotopic Mass

23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1489.8547 374.1
[M+Na]+ 1511.8366 385.7
[M-H]- 1487.8401 381.5
[M+NH4]+ 1506.8812 378.6
[M+K]+ 1527.8106 355.9
[M+H-H2O]+ 1471.8447 351.0
[M+HCOO]- 1533.8456 377.7
[M+CH3COO]- 1547.8613 378.0
[M+Na-2H]- 1509.8221 392.1
[M]+ 1488.8469 404.4
[M]- 1488.8479 404.4
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