CID 46939337

Cylindrocyclophane a4

Structural Information

Molecular Formula
C36H52Cl4O6
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)CCCC(Cl)Cl
InChI
InChI=1S/C36H52Cl4O6/c1-21-9-3-5-11-23(13-7-15-31(37)38)34-29(43)19-26(20-30(34)44)36(46)22(2)10-4-6-12-24(14-8-16-32(39)40)33-27(41)17-25(35(21)45)18-28(33)42/h17-24,31-32,35-36,41-46H,3-16H2,1-2H3/t21-,22-,23+,24+,35+,36+/m0/s1
InChIKey
NCSNQRGCQJNJTK-PLKRWIMUSA-N
Compound name
(2R,3S,8R,13R,14S,19R)-8,19-bis(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

720.2518 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.25908 284.8
[M+Na]+ 743.24102 274.6
[M-H]- 719.24452 256.3
[M+NH4]+ 738.28562 282.8
[M+K]+ 759.21496 276.3
[M+H-H2O]+ 703.24906 291.6
[M+HCOO]- 765.25000 251.5
[M+CH3COO]- 779.26565 272.2
[M+Na-2H]- 741.22647 275.7
[M]+ 720.25125 281.9
[M]- 720.25235 281.9
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.