CID 56840922

Maridomycinum

Structural Information

Molecular Formula
C41H67NO15
SMILES
CCC(=O)[C@@H]1CC(=O)O[C@@H](C[C@H]2[C@@H](O2)/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C
InChI
InChI=1S/C41H67NO15/c1-11-27(44)26-19-32(47)51-22(4)18-30-29(54-30)14-13-28(45)21(3)17-25(15-16-43)37(38(26)50-10)57-40-35(48)34(42(8)9)36(23(5)53-40)56-33-20-41(7,49)39(24(6)52-33)55-31(46)12-2/h13-14,16,21-26,28-30,33-40,45,48-49H,11-12,15,17-20H2,1-10H3/b14-13+/t21-,22-,23-,24+,25+,26+,28+,29+,30+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
InChIKey
OFBDKNBXULFDFN-FSNMLSSTSA-N
Compound name
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(1S,3R,7R,8S,9S,10R,12R,13R,14E,16S)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-7-propanoyl-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

813.45105 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.45833 278.7
[M+Na]+ 836.44027 282.2
[M-H]- 812.44377 276.3
[M+NH4]+ 831.48487 279.0
[M+K]+ 852.41421 266.6
[M+H-H2O]+ 796.44831 262.1
[M+HCOO]- 858.44925 280.1
[M+CH3COO]- 872.46490 303.0
[M+Na-2H]- 834.42572 305.8
[M]+ 813.45050 286.7
[M]- 813.45160 286.7
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