CID 46939502

Cylindrocyclophane c1

Structural Information

Molecular Formula
C36H55ClO5
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)CCCCCl)C(=C2)O)O)C
InChI
InChI=1S/C36H55ClO5/c1-4-5-14-27-15-8-6-12-24(2)19-26-20-30(38)34(31(39)21-26)28(17-10-11-18-37)16-9-7-13-25(3)36(42)29-22-32(40)35(27)33(41)23-29/h20-25,27-28,36,38-42H,4-19H2,1-3H3/t24-,25-,27-,28+,36+/m0/s1
InChIKey
ADIDLTWFZOYUMC-OECKDMSPSA-N
Compound name
(2R,3S,8R,14S,19S)-19-butyl-8-(4-chlorobutyl)-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

0
References

0
Patents

602.3738 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.38108 274.4
[M+Na]+ 625.36302 261.9
[M-H]- 601.36652 245.2
[M+NH4]+ 620.40762 274.2
[M+K]+ 641.33696 262.1
[M+H-H2O]+ 585.37106 276.5
[M+HCOO]- 647.37200 250.3
[M+CH3COO]- 661.38765 262.4
[M+Na-2H]- 623.34847 267.7
[M]+ 602.37325 269.3
[M]- 602.37435 269.3
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.