CID 9579270

(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-(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
C46H68N4O14
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(=CC=C5)OC)OC)/CO2)C)C)C)(C)O
InChI
InChI=1S/C46H68N4O14/c1-14-36-46(9,55)42-26(4)37(47-29(7)51)24(2)20-45(8,41(27(5)38(52)28(6)43(54)62-36)63-44-39(53)34(50(10)11)18-25(3)61-44)59-22-30(21-58-42)48-60-23-31-19-33(49-64-31)32-16-15-17-35(56-12)40(32)57-13/h15-17,19,24-28,34,36,39,41-42,44,53,55H,14,18,20-23H2,1-13H3/b47-37?,48-30+/t24-,25-,26+,27+,28-,34+,36-,39-,41-,42?,44+,45-,46-/m1/s1
InChIKey
VMBVYIREIAFBTP-GRROWAOBSA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[[3-(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

900.4732 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.48048 307.6
[M+Na]+ 923.46242 310.7
[M-H]- 899.46592 304.8
[M+NH4]+ 918.50702 307.7
[M+K]+ 939.43636 293.3
[M+H-H2O]+ 883.47046 290.4
[M+HCOO]- 945.47140 308.0
[M+CH3COO]- 959.48705 310.2
[M+Na-2H]- 921.44787 329.2
[M]+ 900.47265 321.5
[M]- 900.47375 321.5
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.