CID 168720537

Phosphorylated azithromycin

Structural Information

Molecular Formula
C38H73N2O15P
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)N(C)C)OP(=O)(O)O)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C38H73N2O15P/c1-15-27-38(10,45)31(41)24(6)40(13)19-20(2)17-36(8,44)33(54-35-30(55-56(46,47)48)26(39(11)12)16-21(3)50-35)22(4)29(23(5)34(43)52-27)53-28-18-37(9,49-14)32(42)25(7)51-28/h20-33,35,41-42,44-45H,15-19H2,1-14H3,(H2,46,47,48)/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
RIQRARZRTBKKDH-GUWUEPHNSA-N
Compound name
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(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-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

828.47485 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.482126 270.7
[M+Na]+ 851.464068 274.9
[M-H]- 827.467574 267.7
[M+NH4]+ 846.508673 270.5
[M+K]+ 867.438008 254.9
[M+H-H2O]+ 811.472110 255.6
[M+HCOO]- 873.473051 271.8
[M+CH3COO]- 887.488701 275.1
[M+Na-2H]- 849.449516 295.6
[M]+ 828.47430142 270.7
[M]- 828.47539858 270.7
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.