CID 9579214

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]thiophene-2-carboxamide

Structural Information

Molecular Formula
C40H62N4O12S
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@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=C(S4)C(=O)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C40H62N4O12S/c1-12-30-40(9,50)35-22(4)31(42-25(7)45)20(2)16-39(8,52-18-26(17-51-35)43-53-19-27-13-14-29(57-27)36(41)48)34(23(5)32(46)24(6)37(49)55-30)56-38-33(47)28(44(10)11)15-21(3)54-38/h13-14,20-24,28,30,33-35,38,47,50H,12,15-19H2,1-11H3,(H2,41,48)/b42-31?,43-26+/t20-,21-,22+,23+,24-,28+,30-,33-,34-,35-,38+,39-,40-/m1/s1
InChIKey
MJUZONUHONZTRF-NUUPUJFZSA-N
Compound name
5-[[(E)-[(1R,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]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.4085 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.41578 293.0
[M+Na]+ 845.39772 297.0
[M-H]- 821.40122 291.7
[M+NH4]+ 840.44232 294.1
[M+K]+ 861.37166 281.9
[M+H-H2O]+ 805.40576 275.0
[M+HCOO]- 867.40670 294.6
[M+CH3COO]- 881.42235 297.2
[M+Na-2H]- 843.38317 318.5
[M]+ 822.40795 311.7
[M]- 822.40905 311.7
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.