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

No literature data available for this compound.

Patent stripe

patents stripe