CID 11556973

Lyngbyabellin i

Structural Information

Molecular Formula
C38H55Cl2N3O12S2
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)OC(=O)C
InChI
InChI=1S/C38H55Cl2N3O12S2/c1-10-12-30(46)41-24(15-20(2)3)29(53-23(7)44)16-31(47)52-17-27(45)33-42-26(19-56-33)37(50)54-28(13-11-14-38(8,39)40)22(6)35(48)55-32(21(4)5)34-43-25(18-57-34)36(49)51-9/h18-22,24,27-29,32,45H,10-17H2,1-9H3,(H,41,46)/t22-,24-,27+,28-,29+,32-/m0/s1
InChIKey
YUYKAWWLMZGIMI-AVOCOOMJSA-N
Compound name
[(2S,3S)-7,7-dichloro-1-[(1S)-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[(1R)-2-[(3R,4S)-3-acetyloxy-4-(butanoylamino)-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

879.26044 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.26772 289.5
[M+Na]+ 902.24966 303.1
[M-H]- 878.25316 298.6
[M+NH4]+ 897.29426 315.2
[M+K]+ 918.22360 303.5
[M+H-H2O]+ 862.25770 297.0
[M+HCOO]- 924.25864 273.8
[M+CH3COO]- 938.27429 294.7
[M+Na-2H]- 900.23511 240.1
[M]+ 879.25989 302.3
[M]- 879.26099 302.3
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.