CID 6448026

3'',4''-diacetylspiramycin iii

Structural Information

Molecular Formula
C50H82N2O17
SMILES
CCC(=O)OC1CC(=O)OC(C/C=C/C=C\C(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)C)(C)OC(=O)C)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C)C
InChI
InChI=1S/C50H82N2O17/c1-15-39(56)65-38-26-40(57)60-29(3)19-17-16-18-20-37(66-41-22-21-36(51(10)11)30(4)61-41)28(2)25-35(23-24-53)46(47(38)59-14)68-49-44(58)43(52(12)13)45(31(5)63-49)67-42-27-50(9,69-34(8)55)48(32(6)62-42)64-33(7)54/h16-18,20,24,28-32,35-38,41-49,58H,15,19,21-23,25-27H2,1-14H3/b17-16+,20-18-
InChIKey
BQLZZUKTDQZPOP-ZGKINNLQSA-N
Compound name
[(11Z,13E)-6-[5-(4,5-diacetyloxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[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

0
Patents

982.56134 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.56862 320.3
[M+Na]+ 1005.5506 319.6
[M+NH4]+ 1000.5952 320.5
[M+K]+ 1021.5245 322.6
[M-H]- 981.55406 314.7
[M+Na-2H]- 1003.5360 342.5
[M]+ 982.56079 319.6
[M]- 982.56189 319.6
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.