CID 139588674

Ribocyclophane d

Structural Information

Molecular Formula
C43H66O11
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@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)C)CCCC)C(=C2)O)O)OC(=O)C)C
InChI
InChI=1S/C43H66O11/c1-6-8-16-28-19-13-11-15-26(4)42(54-43-40(51)39(50)36(49)24-52-43)31-22-34(47)38(35(48)23-31)29(17-9-7-2)18-12-10-14-25(3)41(53-27(5)44)30-20-32(45)37(28)33(46)21-30/h20-23,25-26,28-29,36,39-43,45-51H,6-19,24H2,1-5H3/t25-,26-,28-,29-,36+,39+,40+,41+,42+,43-/m0/s1
InChIKey
PWWBCIPAUJDCLH-JPWHELPHSA-N
Compound name
[(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-13-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

758.4605 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.46778 303.8
[M+Na]+ 781.44972 311.3
[M-H]- 757.45322 298.5
[M+NH4]+ 776.49432 303.6
[M+K]+ 797.42366 290.2
[M+H-H2O]+ 741.45776 283.5
[M+HCOO]- 803.45870 304.2
[M+CH3COO]- 817.47435 306.1
[M+Na-2H]- 779.43517 307.5
[M]+ 758.45995 311.8
[M]- 758.46105 311.8
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.