CID 6445433

Propionylmaridomycin vi

Structural Information

Molecular Formula
C42H67NO17
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)C)(C)O)N(C)C)O)OC)OC(=O)C)C
InChI
InChI=1S/C42H67NO17/c1-12-32(47)58-28-13-14-29-30(57-29)18-22(3)52-33(48)19-31(55-25(6)45)39(51-11)38(27(15-16-44)17-21(28)2)60-41-36(49)35(43(9)10)37(23(4)54-41)59-34-20-42(8,50)40(24(5)53-34)56-26(7)46/h13-14,16,21-24,27-31,34-41,49-50H,12,15,17-20H2,1-11H3/b14-13+
InChIKey
NFMYJJRKDDMKEC-BUHFOSPRSA-N
Compound name
[(14E)-7-acetyloxy-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)-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

857.4409 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.44818 284.5
[M+Na]+ 880.43012 287.2
[M-H]- 856.43362 283.1
[M+NH4]+ 875.47472 284.8
[M+K]+ 896.40406 270.8
[M+H-H2O]+ 840.43816 267.8
[M+HCOO]- 902.43910 285.7
[M+CH3COO]- 916.45475 288.5
[M+Na-2H]- 878.41557 311.6
[M]+ 857.44035 292.9
[M]- 857.44145 292.9
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

No patent data available for this compound.