CID 154700062

Ns00117772

Structural Information

Molecular Formula
C45H71NO18
SMILES
CCC(=O)OC1CC(=O)OC(C/C=C/C=C/C(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)(O)OC(=O)CC)(C)OC(=O)C)N(C)C)O)CC=O)C)OC(=O)C)C
InChI
InChI=1S/C45H71NO18/c1-13-34(50)60-33-23-36(52)56-26(4)18-16-15-17-19-32(59-29(7)48)25(3)22-31(20-21-47)41(42(33)55-12)62-43-39(53)38(46(10)11)40(27(5)57-43)61-37-24-44(9,63-30(8)49)45(54,28(6)58-37)64-35(51)14-2/h15-17,19,21,25-28,31-33,37-43,53-54H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+
InChIKey
WRCOPPWOVNIXRA-FNIFWQFPSA-N
Compound name
[(11E,13E)-10-acetyloxy-6-[5-(4-acetyloxy-5-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

913.4671 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.47438 296.7
[M+Na]+ 936.45632 296.0
[M+NH4]+ 931.50092 296.8
[M+K]+ 952.43026 299.0
[M-H]- 912.45982 290.7
[M+Na-2H]- 934.44177 318.2
[M]+ 913.46655 295.6
[M]- 913.46765 295.6
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.