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
1
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]+ 721.44814 256.9
[M+Na]+ 743.43008 254.1
[M+NH4]+ 738.47468 255.0
[M+K]+ 759.40402 259.3
[M-H]- 719.43358 247.9
[M+Na-2H]- 741.41553 272.5
[M]+ 720.44031 253.3
[M]- 720.44141 253.3
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.