CID 10930970

Lyngbyabellin d

Structural Information

Molecular Formula
C38H55Cl2N3O13S2
SMILES
CCCC(=O)N[C@H]([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)(CC)O)O)OC(=O)C)C(C)C
InChI
InChI=1S/C38H55Cl2N3O13S2/c1-10-13-28(46)43-30(20(3)4)27(54-22(6)44)16-29(47)53-17-25(45)32-41-24(19-57-32)36(50)55-26(14-12-15-38(8,39)40)21(5)34(48)56-31(37(7,51)11-2)33-42-23(18-58-33)35(49)52-9/h18-21,25-27,30-31,45,51H,10-17H2,1-9H3,(H,43,46)/t21-,25-,26+,27-,30+,31+,37+/m1/s1
InChIKey
VDFRHOQVEAPBIB-JSFAYXRVSA-N
Compound name
[(2R,3S)-7,7-dichloro-1-[(1R,2S)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylbutoxy]-2-methyl-1-oxooctan-3-yl] 2-[(1R)-2-[(3R,4S)-3-acetyloxy-4-(butanoylamino)-5-methylhexanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

895.2553 Da
Monoisotopic Mass

5.9
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

patents stripe