CID 169501830

Hydroxyazalide azithromycin

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)(C)O)C)O)C)C)O)(C)O
InChI
InChI=1S/C38H72N2O13/c1-15-26-38(10,47)30(42)23(6)40(13)33(44)19(2)17-36(8,46)32(53-35-28(41)25(39(11)12)16-20(3)49-35)21(4)29(22(5)34(45)51-26)52-27-18-37(9,48-14)31(43)24(7)50-27/h19-33,35,41-44,46-47H,15-18H2,1-14H3/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30-,31+,32-,33?,35+,36-,37-,38-/m1/s1
InChIKey
CWBRSDVYUKHKFO-WOOPZQTNSA-N
Compound name
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,7,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.5034 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.51068 265.5
[M+Na]+ 787.49262 262.9
[M+NH4]+ 782.53722 263.8
[M+K]+ 803.46656 268.0
[M-H]- 763.49612 256.9
[M+Na-2H]- 785.47807 281.8
[M]+ 764.50285 262.2
[M]- 764.50395 262.2
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.