CID 139588676

Ribocyclophane a

Structural Information

Molecular Formula
C46H72O14
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)O[C@H]5[C@@H]([C@@H]([C@@H](CO5)O)O)O)C
InChI
InChI=1S/C46H72O14/c1-5-7-15-27-17-11-9-13-25(3)44(60-46-42(56)40(54)36(52)24-58-46)30-21-33(49)38(34(50)22-30)28(16-8-6-2)18-12-10-14-26(4)43(29-19-31(47)37(27)32(48)20-29)59-45-41(55)39(53)35(51)23-57-45/h19-22,25-28,35-36,39-56H,5-18,23-24H2,1-4H3/t25-,26-,27-,28-,35+,36+,39+,40+,41+,42+,43+,44+,45-,46-/m0/s1
InChIKey
JKEVYZYKIRFEPT-IYGPRKNSSA-N
Compound name
(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-3,14-dimethyl-2,13-bis[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]tricyclo[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

1
References

0
Patents

848.4922 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.49948 301.2
[M+Na]+ 871.48142 308.5
[M-H]- 847.48492 294.9
[M+NH4]+ 866.52602 300.9
[M+K]+ 887.45536 289.6
[M+H-H2O]+ 831.48946 283.4
[M+HCOO]- 893.49040 301.6
[M+CH3COO]- 907.50605 303.5
[M+Na-2H]- 869.46687 307.4
[M]+ 848.49165 307.7
[M]- 848.49275 307.7
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.