CID 9579269

(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)]-13-({[3-(4-bromo-2,3-dimethoxyphenyl)isoxazol-5-yl]methoxy}azamethylene)-8-ethyl-9-hydroxy-1,3,5,9,17,19-hexamethyl-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C46H67BrN4O14
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(=N/OCC4=CC(=NO4)C5=C(C(=C(C=C5)Br)OC)OC)/CO2)C)C)C)(C)O
InChI
InChI=1S/C46H67BrN4O14/c1-14-35-46(9,56)42-25(4)36(48-28(7)52)23(2)19-45(8,41(26(5)37(53)27(6)43(55)63-35)64-44-38(54)34(51(10)11)17-24(3)62-44)60-21-29(20-59-42)49-61-22-30-18-33(50-65-30)31-15-16-32(47)40(58-13)39(31)57-12/h15-16,18,23-27,34-35,38,41-42,44,54,56H,14,17,19-22H2,1-13H3/b48-36?,49-29+/t23-,24-,25+,26+,27-,34+,35-,38-,41-,42?,44+,45-,46-/m1/s1
InChIKey
IELSVRVMURANKJ-TUNCUISMSA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[[3-(4-bromo-2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methoxyimino]-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-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

978.3837 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.39098 312.2
[M+Na]+ 1001.3729 315.3
[M-H]- 977.37642 309.8
[M+NH4]+ 996.41752 312.3
[M+K]+ 1017.3469 298.5
[M+H-H2O]+ 961.38096 296.3
[M+HCOO]- 1023.3819 312.5
[M+CH3COO]- 1037.3976 314.5
[M+Na-2H]- 999.35837 332.8
[M]+ 978.38315 324.7
[M]- 978.38425 324.7
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.