CID 56840922

Turimycin ep(sub 3)

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]+ 814.458326 278.7
[M+Na]+ 836.440268 282.2
[M-H]- 812.443774 276.3
[M+NH4]+ 831.484873 279.0
[M+K]+ 852.414208 266.6
[M+H-H2O]+ 796.448310 262.1
[M+HCOO]- 858.449251 280.1
[M+CH3COO]- 872.464901 303.0
[M+Na-2H]- 834.425716 305.8
[M]+ 813.45050142 286.7
[M]- 813.45159858 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