CID 59787831

Azithromycin n-oxide

Structural Information

Molecular Formula
C38H72N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[N+](C)(C)[O-])O)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C38H72N2O13/c1-15-27-38(10,46)31(42)24(6)39(11)19-20(2)17-36(8,45)33(53-35-29(41)26(40(12,13)47)16-21(3)49-35)22(4)30(23(5)34(44)51-27)52-28-18-37(9,48-14)32(43)25(7)50-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
DEORMZXNPDWMST-BICOPXKESA-N
Compound name
(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-N,N,6-trimethyloxan-4-amine oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

764.5034 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.51068 259.9
[M+Na]+ 787.49262 265.5
[M-H]- 763.49612 256.4
[M+NH4]+ 782.53722 261.1
[M+K]+ 803.46656 246.2
[M+H-H2O]+ 747.50066 246.5
[M+HCOO]- 809.50160 262.7
[M+CH3COO]- 823.51725 281.4
[M+Na-2H]- 785.47807 293.0
[M]+ 764.50285 274.2
[M]- 764.50395 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

literature stripe

Patent stripe

patents stripe