CID 6446264

Maridomycin vii

Structural Information

Molecular Formula
C42H69NO16
SMILES
CCCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(/C=C/C4C(O4)CC(OC(=O)CC(C3OC)OC(=O)CC)C)O)C)CC=O)C)C
InChI
InChI=1S/C42H69NO16/c1-11-13-32(47)57-40-25(6)53-34(21-42(40,7)50)58-37-24(5)54-41(36(49)35(37)43(8)9)59-38-26(16-17-44)18-22(3)27(45)14-15-28-29(55-28)19-23(4)52-33(48)20-30(39(38)51-10)56-31(46)12-2/h14-15,17,22-30,34-41,45,49-50H,11-13,16,18-21H2,1-10H3/b15-14+
InChIKey
OZGQRNGTTNYEIQ-CCEZHUSRSA-N
Compound name
[6-[4-(dimethylamino)-5-hydroxy-6-[[(14E)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-7-propanoyloxy-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

843.4616 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.468876 282.5
[M+Na]+ 866.450818 285.7
[M-H]- 842.454324 280.1
[M+NH4]+ 861.495423 282.7
[M+K]+ 882.424758 270.0
[M+H-H2O]+ 826.458860 265.9
[M+HCOO]- 888.459801 283.7
[M+CH3COO]- 902.475451 286.6
[M+Na-2H]- 864.436266 309.4
[M]+ 843.46105142 289.7
[M]- 843.46214858 289.7
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