CID 6445464

Propionylmaridomycin iv

Structural Information

Molecular Formula
C43H69NO17
SMILES
CCC(=O)OC1/C=C/C2C(O2)CC(OC(=O)CC(C(C(C(CC1C)CC=O)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC)(C)O)N(C)C)O)OC)OC(=O)C)C
InChI
InChI=1S/C43H69NO17/c1-12-32(47)58-28-14-15-29-30(57-29)19-23(4)53-34(49)20-31(56-26(7)46)40(52-11)39(27(16-17-45)18-22(28)3)61-42-37(50)36(44(9)10)38(24(5)55-42)60-35-21-43(8,51)41(25(6)54-35)59-33(48)13-2/h14-15,17,22-25,27-31,35-42,50-51H,12-13,16,18-21H2,1-11H3/b15-14+
InChIKey
PAPHTIBPBRLQET-CCEZHUSRSA-N
Compound name
[(14E)-7-acetyloxy-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)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-13-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

871.45654 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.46382 295.8
[M+Na]+ 894.44576 294.9
[M+NH4]+ 889.49036 295.3
[M+K]+ 910.41970 298.6
[M-H]- 870.44926 289.6
[M+Na-2H]- 892.43121 314.5
[M]+ 871.45599 294.1
[M]- 871.45709 294.1
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.