CID 56839251

Diethoxypillar[6]arene

Structural Information

Molecular Formula
C66H84O12
SMILES
CCOC1=CC2=C(C=C1CC3=CC(=C(CC4=CC(=C(CC5=CC(=C(CC6=C(C=C(CC7=C(C=C(C2)C(=C7)OCC)OCC)C(=C6)OCC)OCC)C=C5OCC)OCC)C=C4OCC)OCC)C=C3OCC)OCC)OCC
InChI
InChI=1S/C66H84O12/c1-13-67-55-31-44-26-46-34-60(72-18-6)48(36-59(46)71-17-5)28-50-38-64(76-22-10)52(40-63(50)75-21-9)30-54-42-65(77-23-11)53(41-66(54)78-24-12)29-51-39-61(73-19-7)49(37-62(51)74-20-8)27-47-35-57(69-15-3)45(33-58(47)70-16-4)25-43(55)32-56(44)68-14-2/h31-42H,13-30H2,1-12H3
InChIKey
ZFNADYQLTCMRKZ-UHFFFAOYSA-N
Compound name
4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1068.5963 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.6036 335.7
[M+Na]+ 1091.5855 349.4
[M-H]- 1067.5890 338.9
[M+NH4]+ 1086.6301 339.6
[M+K]+ 1107.5595 330.3
[M+H-H2O]+ 1051.5936 329.8
[M+HCOO]- 1113.5945 339.3
[M+CH3COO]- 1127.6102 339.1
[M+Na-2H]- 1089.5710 336.7
[M]+ 1068.5958 344.7
[M]- 1068.5968 344.7
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.