CID 139588673

Ribocyclophane e

Structural Information

Molecular Formula
C43H67ClO11
SMILES
CCCC[C@@H](CCCC[C@H](C)[C@H](C1=CC(=CC(=C1)O)O)OC(=O)C)C2=C(C=C(C=C2O)[C@@H]([C@@H](C)CCCCC(CCCC)Cl)O[C@H]3[C@@H]([C@@H]([C@@H](CO3)O)O)O)O
InChI
InChI=1S/C43H67ClO11/c1-6-8-16-29(17-12-10-14-26(3)41(54-28(5)45)30-20-33(46)24-34(47)21-30)38-35(48)22-31(23-36(38)49)42(55-43-40(52)39(51)37(50)25-53-43)27(4)15-11-13-19-32(44)18-9-7-2/h20-24,26-27,29,32,37,39-43,46-52H,6-19,25H2,1-5H3/t26-,27-,29-,32?,37+,39+,40+,41+,42+,43-/m0/s1
InChIKey
SOQDHIOFRVNKJC-RIVOPLGOSA-N
Compound name
[(1R,2S,7S)-7-[4-[(1R,2S)-7-chloro-2-methyl-1-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundecyl]-2,6-dihydroxyphenyl]-1-(3,5-dihydroxyphenyl)-2-methylundecyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.4372 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.44448 286.6
[M+Na]+ 817.42642 279.2
[M-H]- 793.42992 284.4
[M+NH4]+ 812.47102 261.4
[M+K]+ 833.40036 279.6
[M+H-H2O]+ 777.43446 278.0
[M+HCOO]- 839.43540 260.0
[M+CH3COO]- 853.45105 290.3
[M+Na-2H]- 815.41187 288.3
[M]+ 794.43665 282.3
[M]- 794.43775 282.3
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.