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 299.5
[M+Na]+ 936.45632 300.8
[M-H]- 912.45982 299.9
[M+NH4]+ 931.50092 299.5
[M+K]+ 952.43026 280.8
[M+H-H2O]+ 896.46436 281.0
[M+HCOO]- 958.46530 300.1
[M+CH3COO]- 972.48095 319.0
[M+Na-2H]- 934.44177 326.9
[M]+ 913.46655 309.7
[M]- 913.46765 309.7
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.