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

1
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

patents stripe