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]+ 844.46888 282.5
[M+Na]+ 866.45082 285.7
[M-H]- 842.45432 280.1
[M+NH4]+ 861.49542 282.7
[M+K]+ 882.42476 270.0
[M+H-H2O]+ 826.45886 265.9
[M+HCOO]- 888.45980 283.7
[M+CH3COO]- 902.47545 286.6
[M+Na-2H]- 864.43627 309.4
[M]+ 843.46105 289.7
[M]- 843.46215 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