CID 131769919

N-di-demethyl roxithromycin

Structural Information

Molecular Formula
C40H74N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)C)(C)OC)C)OC3C(C(CC(O3)C)N)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C40H74N2O14/c1-14-29-40(11,47)34(44)23(4)31(42-51-20-50-16-15-48-12)21(2)18-38(9,46)35(56-37-32(43)28(41)17-22(3)52-37)24(5)33(25(6)36(45)54-29)55-30-19-39(10,49-13)26(7)27(8)53-30/h21-30,32-35,37,43-44,46-47H,14-20,41H2,1-13H3/b42-31+/t21-,22?,23+,24?,25-,26?,27?,28?,29-,30?,32?,33+,34-,35-,37?,38-,39?,40-/m1/s1
InChIKey
JPDVTYPPMALQJO-UZQDAVMLSA-N
Compound name
(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-(4-amino-3-hydroxy-6-methyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxyethoxymethoxyimino)-4-(4-methoxy-4,5,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.514 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.52128 276.9
[M+Na]+ 829.50322 280.7
[M-H]- 805.50672 272.3
[M+NH4]+ 824.54782 276.6
[M+K]+ 845.47716 263.5
[M+H-H2O]+ 789.51126 262.6
[M+HCOO]- 851.51220 277.8
[M+CH3COO]- 865.52785 305.2
[M+Na-2H]- 827.48867 306.5
[M]+ 806.51345 280.3
[M]- 806.51455 280.3
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.