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]+ 721.484506 258.5
[M+Na]+ 743.466448 262.7
[M-H]- 719.469954 252.0
[M+NH4]+ 738.511053 257.7
[M+K]+ 759.440388 244.9
[M+H-H2O]+ 703.474490 243.3
[M+HCOO]- 765.475431 259.3
[M+CH3COO]- 779.491081 262.9
[M+Na-2H]- 741.451896 284.1
[M]+ 720.47668142 260.5
[M]- 720.47777858 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

literature stripe

Patent stripe

No patent data available for this compound.