CID 11622047

Lyngbyabellin e

Structural Information

Molecular Formula
C37H51Cl2N3O12S2
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)O)OC(=O)C
InChI
InChI=1S/C37H51Cl2N3O12S2/c1-9-11-28(44)40-22(14-19(2)3)26(51-21(5)43)15-29(45)52-27-16-50-34(47)23-17-56-32(42-23)30(36(6,7)49)54-33(46)20(4)25(12-10-13-37(8,38)39)53-35(48)24-18-55-31(27)41-24/h17-20,22,25-27,30,49H,9-16H2,1-8H3,(H,40,44)/t20-,22-,25-,26+,27+,30+/m0/s1
InChIKey
UQKCUAHEIXPDOS-GCKMHMQYSA-N
Compound name
[(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-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

863.2291 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.23638 234.8
[M+Na]+ 886.21832 242.3
[M-H]- 862.22182 236.8
[M+NH4]+ 881.26292 238.5
[M+K]+ 902.19226 229.9
[M+H-H2O]+ 846.22636 219.4
[M+HCOO]- 908.22730 240.1
[M+CH3COO]- 922.24295 292.0
[M+Na-2H]- 884.20377 250.6
[M]+ 863.22855 260.3
[M]- 863.22965 260.3
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.