CID 139589825

Lyngbyabellin p

Structural Information

Molecular Formula
C36H53Cl2N3O12S2
SMILES
CCCC(=O)N[C@@H](CC(C)C)[C@@H](CC(=O)OC[C@H](C1=NC(=CS1)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@H](C2=NC(=CS2)C(=O)OC)C(C)(C)O)O)O
InChI
InChI=1S/C36H53Cl2N3O12S2/c1-9-11-27(44)39-21(14-19(2)3)24(42)15-28(45)51-16-25(43)30-40-23(18-54-30)34(48)52-26(12-10-13-36(7,37)38)20(4)32(46)53-29(35(5,6)49)31-41-22(17-55-31)33(47)50-8/h17-21,24-26,29,42-43,49H,9-16H2,1-8H3,(H,39,44)/t20-,21-,24+,25+,26-,29+/m0/s1
InChIKey
OBWCQUXEFAKVED-CBHXVBAKSA-N
Compound name
[(2S,3S)-7,7-dichloro-1-[(1S)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[(1R)-2-[(3R,4S)-4-(butanoylamino)-3-hydroxy-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

853.24475 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.25203 213.2
[M+Na]+ 876.23397 221.3
[M-H]- 852.23747 280.2
[M+NH4]+ 871.27857 292.1
[M+K]+ 892.20791 210.6
[M+H-H2O]+ 836.24201 196.7
[M+HCOO]- 898.24295 258.8
[M+CH3COO]- 912.25860 287.2
[M+Na-2H]- 874.21942 235.3
[M]+ 853.24420 250.5
[M]- 853.24530 250.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.