CID 139588669

Ribocyclophane c

Structural Information

Molecular Formula
C41H64O9
SMILES
CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H](CC3=CC(=C1C(=C3)O)O)C)CCCC)C(=C2)O)O)O[C@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)C
InChI
InChI=1S/C41H64O9/c1-5-7-15-28-18-12-10-14-26(4)40(50-41-39(48)38(47)35(46)24-49-41)30-22-33(44)37(34(45)23-30)29(16-8-6-2)17-11-9-13-25(3)19-27-20-31(42)36(28)32(43)21-27/h20-23,25-26,28-29,35,38-48H,5-19,24H2,1-4H3/t25-,26-,28-,29-,35+,38+,39+,40+,41-/m0/s1
InChIKey
OVFNKDBPAHWGCH-JIXPCORFSA-N
Compound name
(2R,3S,8S,14S,19S)-8,19-dibutyl-3,14-dimethyl-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

700.455 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.46228 300.0
[M+Na]+ 723.44422 307.7
[M-H]- 699.44772 294.1
[M+NH4]+ 718.48882 299.7
[M+K]+ 739.41816 287.4
[M+H-H2O]+ 683.45226 279.6
[M+HCOO]- 745.45320 300.3
[M+CH3COO]- 759.46885 302.3
[M+Na-2H]- 721.42967 302.8
[M]+ 700.45445 307.0
[M]- 700.45555 307.0
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.