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 331.6
[M+Na]+ 991.53492 331.8
[M-H]- 967.53842 331.3
[M+NH4]+ 986.57952 331.5
[M+K]+ 1007.5089 314.7
[M+H-H2O]+ 951.54296 314.2
[M+HCOO]- 1013.5439 331.3
[M+CH3COO]- 1027.5596 333.1
[M+Na-2H]- 989.52037 360.8
[M]+ 968.54515 345.1
[M]- 968.54625 345.1
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.