CID 139584730

19,21-dibromooscillatoxin a

Structural Information

Molecular Formula
C31H44Br2O10
SMILES
C[C@@H]1CC([C@@]23C[C@@H]([C@@H](C(O2)[C@@H](C)CC[C@@H](C4=CC(=C(C=C4Br)Br)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)CO)(C)C
InChI
InChI=1S/C31H44Br2O10/c1-16(7-8-24(39-6)20-10-23(35)22(33)11-21(20)32)28-18(3)25-13-31(42-28)29(4,5)12-17(2)30(38,43-31)14-27(37)40-19(15-34)9-26(36)41-25/h10-11,16-19,24-25,28,34-35,38H,7-9,12-15H2,1-6H3/t16-,17+,18-,19+,24-,25-,28?,30-,31-/m0/s1
InChIKey
DDGGYVOCCJLZJL-YJMWZKKWSA-N
Compound name
(1S,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(hydroxymethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.1301 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.13738 237.8
[M+Na]+ 757.11932 240.1
[M-H]- 733.12282 240.9
[M+NH4]+ 752.16392 240.8
[M+K]+ 773.09326 234.0
[M+H-H2O]+ 717.12736 247.5
[M+HCOO]- 779.12830 231.2
[M+CH3COO]- 793.14395 262.2
[M+Na-2H]- 755.10477 235.5
[M]+ 734.12955 272.0
[M]- 734.13065 272.0
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.