CID 71587690

Azithromycin b

Structural Information

Molecular Formula
C38H72N2O11
SMILES
CC[C@@H]1[C@@H]([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)O)(C)O)C)C)C)O)C
InChI
InChI=1S/C38H72N2O11/c1-15-28-22(4)30(41)25(7)40(13)19-20(2)17-37(9,45)34(51-36-31(42)27(39(11)12)16-21(3)47-36)23(5)32(24(6)35(44)49-28)50-29-18-38(10,46-14)33(43)26(8)48-29/h20-34,36,41-43,45H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,36+,37-,38-/m1/s1
InChIKey
JBYIGHZCRVMHAK-VINPOOLWSA-N
Compound name
(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

732.5136 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.52088 273.6
[M+Na]+ 755.50282 277.6
[M-H]- 731.50632 268.0
[M+NH4]+ 750.54742 273.1
[M+K]+ 771.47676 258.8
[M+H-H2O]+ 715.51086 257.6
[M+HCOO]- 777.51180 274.3
[M+CH3COO]- 791.52745 291.7
[M+Na-2H]- 753.48827 299.1
[M]+ 732.51305 278.7
[M]- 732.51415 278.7
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

patents stripe