CID 11585973

Lyngbyabellin h

Structural Information

Molecular Formula
C37H51Cl2N3O11S2
SMILES
CCCC(=O)N[C@@H](CC(C)C)[C@@H](CC(=O)O[C@@H]1COC(=O)C2=CSC(=N2)[C@@H](OC(=O)[C@H]([C@@H](OC(=O)C3=CSC1=N3)CCCC(C)(Cl)Cl)C)C(C)C)OC(=O)C
InChI
InChI=1S/C37H51Cl2N3O11S2/c1-9-11-29(44)40-23(14-19(2)3)27(50-22(7)43)15-30(45)51-28-16-49-35(47)24-17-55-33(42-24)31(20(4)5)53-34(46)21(6)26(12-10-13-37(8,38)39)52-36(48)25-18-54-32(28)41-25/h17-21,23,26-28,31H,9-16H2,1-8H3,(H,40,44)/t21-,23-,26-,27+,28+,31-/m0/s1
InChIKey
ITOVGLCUPKAIBT-YORCCMEASA-N
Compound name
[(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-13-methyl-2,10,14-trioxo-16-propan-2-yl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] (3R,4S)-3-acetyloxy-4-(butanoylamino)-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

847.2342 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.24148 234.7
[M+Na]+ 870.22342 241.9
[M-H]- 846.22692 237.2
[M+NH4]+ 865.26802 238.6
[M+K]+ 886.19736 229.7
[M+H-H2O]+ 830.23146 219.4
[M+HCOO]- 892.23240 240.2
[M+CH3COO]- 906.24805 291.9
[M+Na-2H]- 868.20887 251.5
[M]+ 847.23365 262.9
[M]- 847.23475 262.9
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.