CID 9579210

(ne)-n-[(1r,2r,3r,6s,8r,9r,10r,13e,16s,18r)-9-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(6-pyrazol-1-yl-3-pyridyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C43H63FN6O11
SMILES
CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N/OCC4=CN=C(C=C4)N5C=CC=N5)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H63FN6O11/c1-12-32-43(9,55)38-26(4)34(47-28(6)51)24(2)19-41(7,57-23-30(22-56-38)48-58-21-29-14-15-33(45-20-29)50-17-13-16-46-50)37(27(5)36(53)42(8,44)40(54)60-32)61-39-35(52)31(49(10)11)18-25(3)59-39/h13-17,20,24-27,31-32,35,37-39,52,55H,12,18-19,21-23H2,1-11H3/b47-34?,48-30+/t24-,25-,26+,27+,31+,32-,35-,37-,38-,39+,41-,42+,43-/m1/s1
InChIKey
IQZSYAARFQGWJQ-BOTTUNCMSA-N
Compound name
N-[(1R,2R,3R,6S,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(6-pyrazol-1-ylpyridin-3-yl)methoxyimino]-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

858.45386 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.46114 294.2
[M+Na]+ 881.44308 298.1
[M-H]- 857.44658 288.6
[M+NH4]+ 876.48768 293.4
[M+K]+ 897.41702 276.6
[M+H-H2O]+ 841.45112 273.2
[M+HCOO]- 903.45206 293.9
[M+CH3COO]- 917.46771 296.5
[M+Na-2H]- 879.42853 309.8
[M]+ 858.45331 307.1
[M]- 858.45441 307.1
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.