CID 6441709

65947-11-7

Structural Information

Molecular Formula
C40H63NO16
SMILES
CCC(=O)O/C/1=C/C(=O)OC(CC2C(O2)/C=C/C(C(CC(C(C1OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O)C
InChI
InChI=1S/C40H63NO16/c1-11-30(45)55-29-18-31(46)50-21(3)17-28-27(54-28)13-12-26(44)20(2)16-25(14-15-42)36(37(29)49-10)57-39-34(47)33(41(8)9)35(22(4)52-39)56-32-19-40(7,48)38(23(5)51-32)53-24(6)43/h12-13,15,18,20-23,25-28,32-39,44,47-48H,11,14,16-17,19H2,1-10H3/b13-12+,29-18+
InChIKey
GXZIEGAYUIWZED-VPXPGVMISA-N
Compound name
[(6E,14E)-9-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-7-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.4147 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.42198 276.9
[M+Na]+ 836.40392 280.7
[M-H]- 812.40742 275.0
[M+NH4]+ 831.44852 277.4
[M+K]+ 852.37786 264.8
[M+H-H2O]+ 796.41196 260.5
[M+HCOO]- 858.41290 278.6
[M+CH3COO]- 872.42855 281.6
[M+Na-2H]- 834.38937 303.6
[M]+ 813.41415 285.4
[M]- 813.41525 285.4
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.