CID 9579274

(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-quinolylmethylene)-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C44H63N3O10
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/C4=CC5=CC=CC=C5N=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C44H63N3O10/c1-12-35-44(9,52)40-26(4)36(46-29(7)48)24(2)20-43(8,54-23-31(22-53-40)18-30-19-32-15-13-14-16-33(32)45-21-30)39(27(5)37(49)28(6)41(51)56-35)57-42-38(50)34(47(10)11)17-25(3)55-42/h13-16,18-19,21,24-28,34-35,38-40,42,50,52H,12,17,20,22-23H2,1-11H3/b31-18+,46-36?/t24-,25-,26+,27+,28-,34+,35-,38-,39-,40?,42+,43-,44-/m1/s1
InChIKey
UVRWLOWDMYICHD-HGIZXZGWSA-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-(quinolin-3-ylmethylidene)-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

793.45135 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.45863 301.4
[M+Na]+ 816.44057 305.2
[M-H]- 792.44407 296.5
[M+NH4]+ 811.48517 300.9
[M+K]+ 832.41451 283.5
[M+H-H2O]+ 776.44861 281.5
[M+HCOO]- 838.44955 301.5
[M+CH3COO]- 852.46520 303.9
[M+Na-2H]- 814.42602 321.5
[M]+ 793.45080 315.8
[M]- 793.45190 315.8
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

No patent data available for this compound.