CID 139588670

Ribocyclophane b

Structural Information

Molecular Formula
C41H64O10
SMILES
CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)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/C41H64O10/c1-5-7-15-26-18-12-10-14-25(4)40(51-41-39(49)38(48)34(46)23-50-41)29-21-32(44)36(33(45)22-29)27(16-8-6-2)17-11-9-13-24(3)37(47)28-19-30(42)35(26)31(43)20-28/h19-22,24-27,34,37-49H,5-18,23H2,1-4H3/t24-,25-,26-,27-,34+,37+,38+,39+,40+,41-/m0/s1
InChIKey
RPTQDUWXNJMHFS-SGDFNLODSA-N
Compound name
(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-3,14-dimethyl-13-[(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-2,10,21,24,26-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

716.44995 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.45723 298.3
[M+Na]+ 739.43917 306.1
[M-H]- 715.44267 292.3
[M+NH4]+ 734.48377 298.1
[M+K]+ 755.41311 285.9
[M+H-H2O]+ 699.44721 278.3
[M+HCOO]- 761.44815 298.8
[M+CH3COO]- 775.46380 300.8
[M+Na-2H]- 737.42462 301.7
[M]+ 716.44940 305.2
[M]- 716.45050 305.2
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.