CID 46939426

Cylindrocyclophane c2

Structural Information

Molecular Formula
C36H54Cl2O5
SMILES
CCCC[C@H]1CCCC[C@@H](CC2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)O)C)CCCC(Cl)Cl)C(=C2)O)O)C
InChI
InChI=1S/C36H54Cl2O5/c1-4-5-13-26-14-8-6-11-23(2)18-25-19-29(39)34(30(40)20-25)27(16-10-17-33(37)38)15-9-7-12-24(3)36(43)28-21-31(41)35(26)32(42)22-28/h19-24,26-27,33,36,39-43H,4-18H2,1-3H3/t23-,24-,26-,27+,36+/m0/s1
InChIKey
NEHSJAVXGQMVJK-JSTSWHIPSA-N
Compound name
(2R,3S,8R,14S,19S)-19-butyl-8-(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

636.33484 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.34212 280.3
[M+Na]+ 659.32406 268.5
[M-H]- 635.32756 251.4
[M+NH4]+ 654.36866 279.9
[M+K]+ 675.29800 268.8
[M+H-H2O]+ 619.33210 284.0
[M+HCOO]- 681.33304 252.9
[M+CH3COO]- 695.34869 268.1
[M+Na-2H]- 657.30951 272.5
[M]+ 636.33429 276.3
[M]- 636.33539 276.3
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.