CID 9579287

(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-2,6,8,10,16,18-hexamethyl-13-[(e)-3-(4-nitrophenyl)prop-2-enylidene]-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C43H63N3O12
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)[N+](=O)[O-])/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H63N3O12/c1-12-34-43(9,51)39-26(4)35(44-29(7)47)24(2)21-42(8,55-23-31(22-54-39)15-13-14-30-16-18-32(19-17-30)46(52)53)38(27(5)36(48)28(6)40(50)57-34)58-41-37(49)33(45(10)11)20-25(3)56-41/h13-19,24-28,33-34,37-39,41,49,51H,12,20-23H2,1-11H3/b14-13+,31-15+,44-35?/t24-,25-,26+,27+,28-,33+,34-,37-,38-,39?,41+,42-,43-/m1/s1
InChIKey
JWUTVXHUPQEQRZ-SGNDWUPFSA-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-2,6,8,10,16,18-hexamethyl-13-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-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

813.44116 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.44844 298.4
[M+Na]+ 836.43038 301.5
[M-H]- 812.43388 297.2
[M+NH4]+ 831.47498 299.7
[M+K]+ 852.40432 282.1
[M+H-H2O]+ 796.43842 280.8
[M+HCOO]- 858.43936 300.3
[M+CH3COO]- 872.45501 299.7
[M+Na-2H]- 834.41583 331.0
[M]+ 813.44061 324.4
[M]- 813.44171 324.4
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.