CID 6446049

Brn 1418157

Structural Information

Molecular Formula
C40H63NO16
SMILES
CCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(=O)/C=C/C4C(O4)CC(OC(=O)CC(C3OC)OC(=O)C)C)C)CC=O)C)C
InChI
InChI=1S/C40H63NO16/c1-11-30(45)55-38-23(5)51-32(19-40(38,7)48)56-35-22(4)52-39(34(47)33(35)41(8)9)57-36-25(14-15-42)16-20(2)26(44)12-13-27-28(54-27)17-21(3)50-31(46)18-29(37(36)49-10)53-24(6)43/h12-13,15,20-23,25,27-29,32-39,47-48H,11,14,16-19H2,1-10H3/b13-12+
InChIKey
FXALCAYPJGPQOF-OUKQBFOZSA-N
Compound name
[6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

813.4147 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.42198 277.6
[M+Na]+ 836.40392 280.7
[M-H]- 812.40742 275.4
[M+NH4]+ 831.44852 277.8
[M+K]+ 852.37786 264.7
[M+H-H2O]+ 796.41196 261.1
[M+HCOO]- 858.41290 278.9
[M+CH3COO]- 872.42855 303.2
[M+Na-2H]- 834.38937 304.0
[M]+ 813.41415 284.8
[M]- 813.41525 284.8
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

patents stripe