CID 88121

Erythromycin a n-oxide

Structural Information

Molecular Formula
C37H67NO14
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)O)C)C)O)(C)O
InChI
InChI=1S/C37H67NO14/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(52-34-28(40)24(38(11,12)46)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChIKey
LUIPOVCSQJTWHA-RWJQBGPGSA-N
Compound name
(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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
1
Annotation Hits

0
References

32
Patents

749.4562 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.46348 256.5
[M+Na]+ 772.44542 262.1
[M-H]- 748.44892 254.6
[M+NH4]+ 767.49002 258.3
[M+K]+ 788.41936 244.2
[M+H-H2O]+ 732.45346 244.3
[M+HCOO]- 794.45440 259.9
[M+CH3COO]- 808.47005 279.0
[M+Na-2H]- 770.43087 291.9
[M]+ 749.45565 271.0
[M]- 749.45675 271.0
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

patents stripe