CID 169501990

3'-n-desmethyl-3''-o-desmethylazithromycin

Structural Information

Molecular Formula
C36H68N2O12
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)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)NC)O)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C36H68N2O12/c1-13-25-36(10,45)29(40)22(6)38(12)17-18(2)15-35(9,44)31(50-33-27(39)24(37-11)14-19(3)46-33)20(4)28(21(5)32(42)48-25)49-26-16-34(8,43)30(41)23(7)47-26/h18-31,33,37,39-41,43-45H,13-17H2,1-12H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
InChIKey
MNEKULDGWUUTNF-GGNUPITBSA-N
Compound name
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-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

720.47723 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.48451 258.5
[M+Na]+ 743.46645 262.7
[M-H]- 719.46995 252.0
[M+NH4]+ 738.51105 257.7
[M+K]+ 759.44039 244.9
[M+H-H2O]+ 703.47449 243.3
[M+HCOO]- 765.47543 259.3
[M+CH3COO]- 779.49108 262.9
[M+Na-2H]- 741.45190 284.1
[M]+ 720.47668 260.5
[M]- 720.47778 260.5
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.