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 333.9
[M+Na]+ 1005.5506 334.1
[M-H]- 981.55406 333.6
[M+NH4]+ 1000.5952 333.7
[M+K]+ 1021.5245 316.8
[M+H-H2O]+ 965.55860 316.4
[M+HCOO]- 1027.5595 333.6
[M+CH3COO]- 1041.5752 335.3
[M+Na-2H]- 1003.5360 363.2
[M]+ 982.56079 347.5
[M]- 982.56189 347.5
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

No patent data available for this compound.