CID 9579267

6-(5-{[((9s,1r,2r,3r,5r,8r,17r)-2-{[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yl)]methyl}-8-ethyl-9-hydroxy-1,3,5,9,17-pentamethyl-4,6-dioxo-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadec-13-ylidene)azamethoxy]methyl}isoxazol-3-yl)pyridine-2-carboxamide

Structural Information

Molecular Formula
C44H64N6O12
SMILES
CC[C@@H]1[C@@](C2CC(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)C[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)N)/CO2)C)C)(C)O
InChI
InChI=1S/C44H64N6O12/c1-11-37-44(8,56)38-18-33(46-27(6)51)23(2)19-43(7,30(25(4)39(52)26(5)42(55)61-37)17-36-40(53)35(50(9)10)15-24(3)60-36)58-21-28(20-57-38)48-59-22-29-16-34(49-62-29)31-13-12-14-32(47-31)41(45)54/h12-14,16,23-26,30,35-38,40,53,56H,11,15,17-22H2,1-10H3,(H2,45,54)/b46-33?,48-28+/t23-,24-,25-,26-,30-,35+,36+,37-,38?,40-,43-,44-/m1/s1
InChIKey
NOIHPYUTAOMPCX-BZLUJAJHSA-N
Compound name
6-[5-[[(E)-[(2S,3R,6R,8R,9R,10R,18R)-17-acetylimino-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.45825 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.46553 304.6
[M+Na]+ 891.44747 306.5
[M-H]- 867.45097 300.4
[M+NH4]+ 886.49207 304.2
[M+K]+ 907.42141 290.8
[M+H-H2O]+ 851.45551 285.4
[M+HCOO]- 913.45645 304.4
[M+CH3COO]- 927.47210 306.7
[M+Na-2H]- 889.43292 325.3
[M]+ 868.45770 321.1
[M]- 868.45880 321.1
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.