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 283.3
[M+Na]+ 831.48252 286.0
[M-H]- 807.48602 277.9
[M+NH4]+ 826.52712 282.5
[M+K]+ 847.45646 270.8
[M+H-H2O]+ 791.49056 268.8
[M+HCOO]- 853.49150 283.5
[M+CH3COO]- 867.50715 286.5
[M+Na-2H]- 829.46797 311.7
[M]+ 808.49275 285.1
[M]- 808.49385 285.1
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.