CID 46939338

Cylindrocyclophane a3

Structural Information

Molecular Formula
C36H53Cl3O6
SMILES
C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C([C@@H]1O)C=C3O)O)CCCC(Cl)Cl)C)O)O)CCCCCl
InChI
InChI=1S/C36H53Cl3O6/c1-22-10-3-5-12-24(14-7-8-17-37)33-28(40)18-26(19-29(33)41)35(44)23(2)11-4-6-13-25(15-9-16-32(38)39)34-30(42)20-27(36(22)45)21-31(34)43/h18-25,32,35-36,40-45H,3-17H2,1-2H3/t22-,23-,24+,25+,35+,36+/m0/s1
InChIKey
LHICTIBASFRESH-IULTZZOBSA-N
Compound name
(2R,3S,8R,13R,14S,19R)-8-(4-chlorobutyl)-19-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.2908 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.29808 285.1
[M+Na]+ 709.28002 274.4
[M-H]- 685.28352 256.2
[M+NH4]+ 704.32462 283.6
[M+K]+ 725.25396 275.4
[M+H-H2O]+ 669.28806 290.7
[M+HCOO]- 731.28900 254.5
[M+CH3COO]- 745.30465 272.7
[M+Na-2H]- 707.26547 277.0
[M]+ 686.29025 282.4
[M]- 686.29135 282.4
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

No patent data available for this compound.