CID 154699972

Ns00117688

Structural Information

Molecular Formula
C14H18Br2O8
SMILES
CC1(C(C1C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C=C(Br)Br)C
InChI
InChI=1S/C14H18Br2O8/c1-14(2)4(3-5(15)16)6(14)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h3-4,6-10,13,17-19H,1-2H3,(H,20,21)/t4?,6?,7-,8-,9+,10-,13?/m0/s1
InChIKey
STYWOSKAMYSBSP-VVRSNZIZSA-N
Compound name
(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.93683 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.94411 167.8
[M+Na]+ 494.92605 161.0
[M+NH4]+ 489.97065 167.8
[M+K]+ 510.89999 170.2
[M-H]- 470.92955 170.4
[M+Na-2H]- 492.91150 166.9
[M]+ 471.93628 166.9
[M]- 471.93738 166.9
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.