CID 46939789

Lyngbyabellin j

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

863.2291 Da
Monoisotopic Mass

6.4
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