CID 76969737

Spiramycin iii acetate

Structural Information

Molecular Formula
C48H80N2O16
SMILES
CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)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)C
InChI
InChI=1S/C48H80N2O16/c1-14-37(53)63-36-25-38(54)58-28(3)18-16-15-17-19-35(64-39-21-20-34(49(9)10)29(4)59-39)27(2)24-33(22-23-51)44(45(36)57-13)66-47-42(55)41(50(11)12)43(30(5)61-47)65-40-26-48(8,56)46(31(6)60-40)62-32(7)52/h15-17,19,23,27-31,33-36,39-47,55-56H,14,18,20-22,24-26H2,1-13H3/b16-15+,19-17+/t27-,28-,29-,30-,31+,33+,34+,35+,36-,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-/m1/s1
InChIKey
VCZCNQGYDMIUGX-FLROPGNWSA-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] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

940.5508 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.55808 327.5
[M+Na]+ 963.54002 328.2
[M-H]- 939.54352 326.1
[M+NH4]+ 958.58462 327.3
[M+K]+ 979.51396 311.9
[M+H-H2O]+ 923.54806 310.2
[M+HCOO]- 985.54900 327.2
[M+CH3COO]- 999.56465 329.1
[M+Na-2H]- 961.52547 356.5
[M]+ 940.55025 339.9
[M]- 940.55135 339.9
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