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 274.6
[M+Na]+ 829.50322 271.6
[M+NH4]+ 824.54782 272.8
[M+K]+ 845.47716 275.6
[M-H]- 805.50672 265.9
[M+Na-2H]- 827.48867 291.1
[M]+ 806.51345 271.3
[M]- 806.51455 271.3
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.