CID 76961356

Spiramycin ii acetate

Structural Information

Molecular Formula
C47H78N2O16
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)OC(=O)C)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/C47H78N2O16/c1-26-23-33(21-22-50)43(65-46-41(54)40(49(11)12)42(29(4)60-46)64-39-25-47(8,55)45(30(5)59-39)62-32(7)52)44(56-13)36(61-31(6)51)24-37(53)57-27(2)17-15-14-16-18-35(26)63-38-20-19-34(48(9)10)28(3)58-38/h14-16,18,22,26-30,33-36,38-46,54-55H,17,19-21,23-25H2,1-13H3/b15-14+,18-16+/t26-,27-,28-,29-,30+,33+,34+,35+,36-,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-/m1/s1
InChIKey
UEWVJVSNLOFCHN-YTMXBESRSA-N
Compound name
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

926.53516 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.54244 325.1
[M+Na]+ 949.52438 325.9
[M-H]- 925.52788 323.7
[M+NH4]+ 944.56898 324.9
[M+K]+ 965.49832 309.7
[M+H-H2O]+ 909.53242 308.0
[M+HCOO]- 971.53336 325.0
[M+CH3COO]- 985.54901 326.9
[M+Na-2H]- 947.50983 354.0
[M]+ 926.53461 337.5
[M]- 926.53571 337.5
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