CID 6445463

Propionylmaridomycin v

Structural Information

Molecular Formula
C43H69NO17
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)C)(C)O)N(C)C)O)CC=O)C)OC(=O)CC)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(59-33(48)13-2)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)56-26(7)46/h14-15,17,22-25,27-31,35-42,50-51H,12-13,16,18-21H2,1-11H3/b15-14+
InChIKey
YWQPPXKAXVHIBU-CCEZHUSRSA-N
Compound name
[(14E)-9-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-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

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 286.8
[M+Na]+ 894.44576 289.6
[M-H]- 870.44926 285.5
[M+NH4]+ 889.49036 287.1
[M+K]+ 910.41970 273.0
[M+H-H2O]+ 854.45380 270.1
[M+HCOO]- 916.45474 288.0
[M+CH3COO]- 930.47039 290.8
[M+Na-2H]- 892.43121 314.0
[M]+ 871.45599 295.3
[M]- 871.45709 295.3
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.