CID 46939339

Cylindrocyclophane a2

Structural Information

Molecular Formula
C36H54Cl2O6
SMILES
CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)O)C)CCCC(Cl)Cl)C(=C2)O)O)O)C
InChI
InChI=1S/C36H54Cl2O6/c1-4-5-13-24-14-8-6-11-22(2)36(44)27-20-30(41)34(31(42)21-27)25(16-10-17-32(37)38)15-9-7-12-23(3)35(43)26-18-28(39)33(24)29(40)19-26/h18-25,32,35-36,39-44H,4-17H2,1-3H3/t22-,23-,24-,25+,35+,36+/m0/s1
InChIKey
LERNCFONJSWYRR-CCNIBDGSSA-N
Compound name
(2R,3S,8S,13R,14S,19R)-8-butyl-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

652.3298 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.33708 283.9
[M+Na]+ 675.31902 272.2
[M-H]- 651.32252 254.5
[M+NH4]+ 670.36362 282.7
[M+K]+ 691.29296 273.2
[M+H-H2O]+ 635.32706 288.5
[M+HCOO]- 697.32800 255.5
[M+CH3COO]- 711.34365 271.4
[M+Na-2H]- 673.30447 276.0
[M]+ 652.32925 280.3
[M]- 652.33035 280.3
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.