CID 131769974

N-monodemethyl roxithromycin

Structural Information

Molecular Formula
C39H72N2O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2CC([C@H](C(O2)C)O)OC)C)O[C@H]3C(C(C[C@H](O3)C)NC)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C39H72N2O15/c1-13-28-39(9,47)34(44)22(4)30(41-51-19-50-15-14-48-11)20(2)18-38(8,46)35(56-37-32(43)26(40-10)16-21(3)52-37)23(5)33(24(6)36(45)54-28)55-29-17-27(49-12)31(42)25(7)53-29/h20-29,31-35,37,40,42-44,46-47H,13-19H2,1-12H3/b41-30+/t20-,21-,22+,23+,24-,25?,26?,27?,28-,29+,31+,32?,33+,34-,35-,37+,38-,39-/m1/s1
InChIKey
CNLGFVKNPSUQIW-AAQJIQLNSA-N
Compound name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[(2S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.4933 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.50058 277.2
[M+Na]+ 831.48252 274.8
[M+NH4]+ 826.52712 275.7
[M+K]+ 847.45646 278.5
[M-H]- 807.48602 268.8
[M+Na-2H]- 829.46797 294.3
[M]+ 808.49275 274.2
[M]- 808.49385 274.2
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.