CID 76956190

Spiramycin i acetate

Structural Information

Molecular Formula
C45H76N2O15
SMILES
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C
InChI
InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(52)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(29(5)57-37)59-30(6)49)42(54-12)33(50)23-35(51)55-26(2)16-14-13-15-17-34(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,50,52-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33-,34+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
InChIKey
UYYKLUHBJONOFA-RMDIIMEUSA-N
Compound name
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.5246 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.53188 318.2
[M+Na]+ 907.51382 319.5
[M-H]- 883.51732 315.7
[M+NH4]+ 902.55842 317.9
[M+K]+ 923.48776 304.3
[M+H-H2O]+ 867.52186 301.3
[M+HCOO]- 929.52280 318.1
[M+CH3COO]- 943.53845 320.2
[M+Na-2H]- 905.49927 346.7
[M]+ 884.52405 329.3
[M]- 884.52515 329.3
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.