CID 46939424

Cylindrocyclophane c4

Structural Information

Molecular Formula
C36H52Cl4O5
SMILES
C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C(C1)C=C3O)O)CCCC(Cl)Cl)C)O)O)CCCC(Cl)Cl
InChI
InChI=1S/C36H52Cl4O5/c1-22-9-3-5-11-26(14-8-16-33(39)40)35-30(43)20-27(21-31(35)44)36(45)23(2)10-4-6-12-25(13-7-15-32(37)38)34-28(41)18-24(17-22)19-29(34)42/h18-23,25-26,32-33,36,41-45H,3-17H2,1-2H3/t22-,23-,25+,26+,36+/m0/s1
InChIKey
WKPXZZKUCLAECJ-KFCUGCEISA-N
Compound name
(2R,3S,8R,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-2,10,21,24,26-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

704.2569 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.26418 282.5
[M+Na]+ 727.24612 272.3
[M-H]- 703.24962 254.6
[M+NH4]+ 722.29072 281.3
[M+K]+ 743.22006 273.3
[M+H-H2O]+ 687.25416 288.4
[M+HCOO]- 749.25510 250.1
[M+CH3COO]- 763.27075 270.2
[M+Na-2H]- 725.23157 273.3
[M]+ 704.25635 279.3
[M]- 704.25745 279.3
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.