CID 171990467

Nostocyclophane i

Structural Information

Molecular Formula
C41H62Cl2O10
SMILES
CCCC[C@H]1CCC[C@H](C[C@H](C2=CC(=C([C@H](CCC[C@H](C[C@H](C3=CC(=C1C(=C3)O)O)OC)Cl)CCCC)C(=C2)O[C@@H]4[C@H]([C@@H]([C@H](CO4)O)O)O)O)OC)Cl
InChI
InChI=1S/C41H62Cl2O10/c1-5-7-11-24-13-9-15-29(43)22-35(51-4)27-19-32(46)38(36(20-27)53-41-40(49)39(48)33(47)23-52-41)25(12-8-6-2)14-10-16-28(42)21-34(50-3)26-17-30(44)37(24)31(45)18-26/h17-20,24-25,28-29,33-35,39-41,44-49H,5-16,21-23H2,1-4H3/t24-,25-,28+,29+,33-,34+,35+,39+,40-,41+/m0/s1
InChIKey
XWIIFHLKZSIMTQ-BURPCGFOSA-N
Compound name
(2R,3S,4R,5S)-2-[[(2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-21,24,26-trihydroxy-2,13-dimethoxy-10-tricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaenyl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.372 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.37928 286.0
[M+Na]+ 807.36122 294.2
[M-H]- 783.36472 280.8
[M+NH4]+ 802.40582 286.1
[M+K]+ 823.33516 273.5
[M+H-H2O]+ 767.36926 267.2
[M+HCOO]- 829.37020 287.1
[M+CH3COO]- 843.38585 289.4
[M+Na-2H]- 805.34667 291.2
[M]+ 784.37145 293.1
[M]- 784.37255 293.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.