CID 9579265

(ne)-n-[(2r,3r,6r,8r,9r,10r,13e,16s,18r)-13-[[3-(6-cyano-2-pyridyl)isoxazol-5-yl]methoxyimino]-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-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C44H62N6O12
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=CC=CC(=N5)C#N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C44H62N6O12/c1-12-35-44(9,55)40-25(4)36(46-28(7)51)23(2)18-43(8,39(26(5)37(52)27(6)41(54)60-35)61-42-38(53)34(50(10)11)16-24(3)59-42)57-21-30(20-56-40)48-58-22-31-17-33(49-62-31)32-15-13-14-29(19-45)47-32/h13-15,17,23-27,34-35,38-40,42,53,55H,12,16,18,20-22H2,1-11H3/b46-36?,48-30+/t23-,24-,25+,26+,27-,34+,35-,38-,39-,40?,42+,43-,44-/m1/s1
InChIKey
FWKLKDXPLACSRI-MVWNLRLMSA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[[3-(6-cyanopyridin-2-yl)-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

866.44257 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.44985 313.8
[M+Na]+ 889.43179 315.0
[M-H]- 865.43529 303.9
[M+NH4]+ 884.47639 311.4
[M+K]+ 905.40573 298.9
[M+H-H2O]+ 849.43983 295.4
[M+HCOO]- 911.44077 311.6
[M+CH3COO]- 925.45642 313.4
[M+Na-2H]- 887.41724 329.3
[M]+ 866.44202 325.1
[M]- 866.44312 325.1
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.