CID 11320230

Clarithromycin n-oxide

Structural Information

Molecular Formula
C38H69NO14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[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-])O)(C)OC)C)C)O)(C)O
InChI
InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
KDRPFIWYMNONLJ-KCBOHYOISA-N
Compound name
(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-N,N,6-trimethyloxan-4-amine oxide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

14
Patents

763.4718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.47908 259.5
[M+Na]+ 786.46102 265.2
[M-H]- 762.46452 257.8
[M+NH4]+ 781.50562 261.3
[M+K]+ 802.43496 246.5
[M+H-H2O]+ 746.46906 247.3
[M+HCOO]- 808.47000 262.9
[M+CH3COO]- 822.48565 283.1
[M+Na-2H]- 784.44647 294.9
[M]+ 763.47125 274.2
[M]- 763.47235 274.2
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.