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 304.0
[M+Na]+ 936.49272 303.3
[M+NH4]+ 931.53732 303.8
[M+K]+ 952.46666 306.6
[M-H]- 912.49622 298.2
[M+Na-2H]- 934.47817 323.2
[M]+ 913.50295 302.7
[M]- 913.50405 302.7
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.