CID 9579266

(6-{5-[({(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-4,6-dioxo-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadec-13-ylidene}azamethoxy)methyl]isoxazol-3-yl}(2-pyridyl))-n-ethylcarboxamide

Structural Information

Molecular Formula
C46H68N6O13
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=NC(=CC=C5)C(=O)NCC)/CO2)C)C)C)(C)O
InChI
InChI=1S/C46H68N6O13/c1-13-36-46(10,58)41-26(5)37(48-29(8)53)24(3)20-45(9,40(27(6)38(54)28(7)43(57)63-36)64-44-39(55)35(52(11)12)18-25(4)62-44)60-22-30(21-59-41)50-61-23-31-19-34(51-65-31)32-16-15-17-33(49-32)42(56)47-14-2/h15-17,19,24-28,35-36,39-41,44,55,58H,13-14,18,20-23H2,1-12H3,(H,47,56)/b48-37?,50-30+/t24-,25-,26+,27+,28-,35+,36-,39-,40-,41?,44+,45-,46-/m1/s1
InChIKey
DQYQPZUCLUMIGG-WNHKPMNOSA-N
Compound name
6-[5-[[(E)-[(2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-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-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

912.48444 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.49172 309.9
[M+Na]+ 935.47366 311.9
[M-H]- 911.47716 306.1
[M+NH4]+ 930.51826 309.5
[M+K]+ 951.44760 295.1
[M+H-H2O]+ 895.48170 291.2
[M+HCOO]- 957.48264 309.6
[M+CH3COO]- 971.49829 311.8
[M+Na-2H]- 933.45911 331.1
[M]+ 912.48389 326.0
[M]- 912.48499 326.0
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.