CID 11549705

Lyngbyabellin f

Structural Information

Molecular Formula
C38H55Cl2N3O13S2
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)OC(=O)C
InChI
InChI=1S/C38H55Cl2N3O13S2/c1-10-12-29(46)41-23(15-20(2)3)28(54-22(5)44)16-30(47)53-17-26(45)32-42-25(19-57-32)36(50)55-27(13-11-14-38(8,39)40)21(4)34(48)56-31(37(6,7)51)33-43-24(18-58-33)35(49)52-9/h18-21,23,26-28,31,45,51H,10-17H2,1-9H3,(H,41,46)/t21-,23-,26+,27-,28+,31+/m0/s1
InChIKey
UJOHOMHVFQPIEM-HPZYSZHWSA-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)-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

895.2553 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.26258 214.3
[M+Na]+ 918.24452 221.9
[M-H]- 894.24802 294.2
[M+NH4]+ 913.28912 308.2
[M+K]+ 934.21846 210.3
[M+H-H2O]+ 878.25256 197.8
[M+HCOO]- 940.25350 269.7
[M+CH3COO]- 954.26915 294.4
[M+Na-2H]- 916.22997 237.6
[M]+ 895.25475 252.8
[M]- 895.25585 252.8
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.