CID 9579286

(ne)-n-[(2r,3r,6r,8r,9r,10r,13e,16s,18r)-9-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-2-hydroxy-13-[(e)-3-(4-methoxyphenyl)prop-2-enylidene]-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C44H66N2O11
SMILES
CC[C@@H]1[C@@](C2[C@H](C(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=C/C=C/C4=CC=C(C=C4)OC)/CO2)C)C)C)(C)O
InChI
InChI=1S/C44H66N2O11/c1-13-35-44(9,51)40-27(4)36(45-30(7)47)25(2)22-43(8,54-24-32(23-53-40)16-14-15-31-17-19-33(52-12)20-18-31)39(28(5)37(48)29(6)41(50)56-35)57-42-38(49)34(46(10)11)21-26(3)55-42/h14-20,25-29,34-35,38-40,42,49,51H,13,21-24H2,1-12H3/b15-14+,32-16+,45-36?/t25-,26-,27+,28+,29-,34+,35-,38-,39-,40?,42+,43-,44-/m1/s1
InChIKey
DSPCYVJUFQSDCK-OSCWGLEESA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.4667 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.47398 301.6
[M+Na]+ 821.45592 305.1
[M-H]- 797.45942 298.0
[M+NH4]+ 816.50052 301.3
[M+K]+ 837.42986 283.6
[M+H-H2O]+ 781.46396 282.2
[M+HCOO]- 843.46490 301.9
[M+CH3COO]- 857.48055 304.8
[M+Na-2H]- 819.44137 325.1
[M]+ 798.46615 313.7
[M]- 798.46725 313.7
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.