CID 6445431

Propionylmaridomycin

Structural Information

Molecular Formula
C46H75NO17
SMILES
CCC(=O)OC1CC(=O)OC(CC2C(O2)/C=C/C(C(CC(C(C1OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)OC(=O)CC)C
InChI
InChI=1S/C46H75NO17/c1-13-34(49)60-30-15-16-31-32(59-31)21-26(6)56-37(52)22-33(61-35(50)14-2)43(55-12)42(29(17-18-48)20-25(30)5)64-45-40(53)39(47(10)11)41(27(7)58-45)63-38-23-46(9,54)44(28(8)57-38)62-36(51)19-24(3)4/h15-16,18,24-33,38-45,53-54H,13-14,17,19-23H2,1-12H3/b16-15+
InChIKey
YOEZGCFEDPFSHG-FOCLMDBBSA-N
Compound name
[6-[4-(dimethylamino)-5-hydroxy-6-[[(14E)-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-7,13-di(propanoyloxy)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

913.5035 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.51078 294.5
[M+Na]+ 936.49272 297.2
[M-H]- 912.49622 294.1
[M+NH4]+ 931.53732 295.0
[M+K]+ 952.46666 280.1
[M+H-H2O]+ 896.50076 277.3
[M+HCOO]- 958.50170 295.8
[M+CH3COO]- 972.51735 298.3
[M+Na-2H]- 934.47817 322.7
[M]+ 913.50295 305.0
[M]- 913.50405 305.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.