CID 169502163

3'-n-nitroso-9a-n-desmethylazithromycin

Structural Information

Molecular Formula
C35H64N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](NC[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=O)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C35H64N2O13/c1-12-24-35(10,43)28(39)21(6)36-16-17(2)14-33(8,42)30(50-32-26(38)23(37-44)13-18(3)46-32)19(4)27(20(5)31(41)48-24)49-25-15-34(9,45-11)29(40)22(7)47-25/h17-30,32,36,38-40,42-43H,12-16H2,1-11H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30-,32+,33-,34-,35-/m1/s1
InChIKey
UINWJOPLXDKURJ-PJXLTFFBSA-N
Compound name
(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-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-nitrosooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

720.44086 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.448136 257.9
[M+Na]+ 743.430078 261.3
[M-H]- 719.433584 251.3
[M+NH4]+ 738.474683 256.8
[M+K]+ 759.404018 243.5
[M+H-H2O]+ 703.438120 242.4
[M+HCOO]- 765.439061 258.4
[M+CH3COO]- 779.454711 282.4
[M+Na-2H]- 741.415526 282.4
[M]+ 720.44031142 258.6
[M]- 720.44140858 258.6
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.