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 289.2
[M+Na]+ 908.46142 291.9
[M-H]- 884.46492 287.9
[M+NH4]+ 903.50602 289.4
[M+K]+ 924.43536 275.3
[M+H-H2O]+ 868.46946 272.3
[M+HCOO]- 930.47040 290.3
[M+CH3COO]- 944.48605 293.0
[M+Na-2H]- 906.44687 316.5
[M]+ 885.47165 297.6
[M]- 885.47275 297.6
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

patents stripe