CID 169501913

Hydroxydesosamine 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)O)N(C)C)O)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C38H72N2O13/c1-15-25-38(10,47)31(43)22(5)40(13)18-19(2)16-36(8,46)33(53-35-29(42)27(39(11)12)28(41)23(6)50-35)20(3)30(21(4)34(45)51-25)52-26-17-37(9,48-14)32(44)24(7)49-26/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
ILOTYWFVECJHDW-VKPWNLRDSA-N
Compound name
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

764.5034 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.51068 265.6
[M+Na]+ 787.49262 269.8
[M-H]- 763.49612 260.5
[M+NH4]+ 782.53722 265.3
[M+K]+ 803.46656 250.5
[M+H-H2O]+ 747.50066 250.8
[M+HCOO]- 809.50160 266.7
[M+CH3COO]- 823.51725 270.1
[M+Na-2H]- 785.47807 292.6
[M]+ 764.50285 269.8
[M]- 764.50395 269.8
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.