CID 6440719

3'',4''-diacetylspiramycin ii

Structural Information

Molecular Formula
C49H80N2O17
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)OC(=O)C)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C
InChI
InChI=1S/C49H80N2O17/c1-27-24-35(22-23-52)45(67-48-43(57)42(51(12)13)44(30(4)62-48)66-41-26-49(9,68-34(8)55)47(31(5)61-41)64-33(7)54)46(58-14)38(63-32(6)53)25-39(56)59-28(2)18-16-15-17-19-37(27)65-40-21-20-36(50(10)11)29(3)60-40/h15-17,19,23,27-31,35-38,40-48,57H,18,20-22,24-26H2,1-14H3/b16-15+,19-17+/t27-,28-,29+,30-,31+,35+,36+,37+,38-,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-/m1/s1
InChIKey
CXLSZSGBVZGNKM-DWDPOWAOSA-N
Compound name
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6S)-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

0
Patents

968.5457 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.55298 317.4
[M+Na]+ 991.53492 316.7
[M+NH4]+ 986.57952 317.5
[M+K]+ 1007.5089 319.9
[M-H]- 967.53842 311.7
[M+Na-2H]- 989.52037 339.7
[M]+ 968.54515 316.6
[M]- 968.54625 316.6
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.