CID 6445434

Propionylmaridomycin iii

Structural Information

Molecular Formula
C44H71NO17
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)O)N(C)C)O)CC=O)C)OC(=O)CC)C
InChI
InChI=1S/C44H71NO17/c1-12-32(47)58-28-15-16-29-30(57-29)20-24(5)54-35(50)21-31(59-33(48)13-2)41(53-11)40(27(17-18-46)19-23(28)4)62-43-38(51)37(45(9)10)39(25(6)56-43)61-36-22-44(8,52)42(26(7)55-36)60-34(49)14-3/h15-16,18,23-31,36-43,51-52H,12-14,17,19-22H2,1-11H3/b16-15+
InChIKey
XSFFBWHTPMOLEV-FOCLMDBBSA-N
Compound name
[(14E)-9-[4-(dimethylamino)-3-hydroxy-5-(4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl)oxy-6-methyloxan-2-yl]oxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-13-propanoyloxy-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

885.4722 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.47948 298.5
[M+Na]+ 908.46142 297.7
[M+NH4]+ 903.50602 298.1
[M+K]+ 924.43536 301.2
[M-H]- 884.46492 292.4
[M+Na-2H]- 906.44687 317.2
[M]+ 885.47165 296.9
[M]- 885.47275 296.9
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

patents stripe