CID 9579279

(9s,19s,1r,2r,3r,5r,8r,17r)-2-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)]-8-ethyl-9-hydroxy-1,3,5,9,17,19-hexamethyl-18-(2-oxo-1-azapropylidene)-13-(3-phenylprop-2-ynylidene)-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C43H62N2O10
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#CC4=CC=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H62N2O10/c1-12-34-43(9,50)39-27(4)35(44-30(7)46)25(2)22-42(8,52-24-32(23-51-39)20-16-19-31-17-14-13-15-18-31)38(28(5)36(47)29(6)40(49)54-34)55-41-37(48)33(45(10)11)21-26(3)53-41/h13-15,17-18,20,25-29,33-34,37-39,41,48,50H,12,21-24H2,1-11H3/b32-20+,44-35?/t25-,26-,27+,28+,29-,33+,34-,37-,38-,39?,41+,42-,43-/m1/s1
InChIKey
SQXQAVFXGQFSAJ-ZKAQBULFSA-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-5,7-dioxo-13-(3-phenylprop-2-ynylidene)-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

766.4404 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.44768 309.4
[M+Na]+ 789.42962 311.5
[M-H]- 765.43312 300.4
[M+NH4]+ 784.47422 307.2
[M+K]+ 805.40356 291.9
[M+H-H2O]+ 749.43766 289.7
[M+HCOO]- 811.43860 307.6
[M+CH3COO]- 825.45425 292.5
[M+Na-2H]- 787.41507 327.4
[M]+ 766.43985 318.4
[M]- 766.44095 318.4
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.