CID 5748762

1,2-benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-(2-(2-(2-(2-hydroxypropoxy)propoxy)ethoxy)ethyl) 2-(2-hydroxypropyl)ester

Structural Information

Molecular Formula
C18H22Br4O8
SMILES
C[C@H](C[C@H](CO)COCCOCCOC(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)O
InChI
InChI=1S/C18H22Br4O8/c1-9(24)6-10(7-23)8-29-3-2-28-4-5-30-18(27)12-11(17(25)26)13(19)15(21)16(22)14(12)20/h9-10,23-24H,2-8H2,1H3,(H,25,26)/t9-,10-/m1/s1
InChIKey
CCOUQKLDXCJLRZ-NXEZZACHSA-N
Compound name
2,3,4,5-tetrabromo-6-[2-[2-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pentoxy]ethoxy]ethoxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.8048 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.81208 182.3
[M+Na]+ 704.79402 184.7
[M-H]- 680.79752 183.6
[M+NH4]+ 699.83862 187.4
[M+K]+ 720.76796 171.5
[M+H-H2O]+ 664.80206 197.1
[M+HCOO]- 726.80300 183.5
[M+CH3COO]- 740.81865 248.4
[M+Na-2H]- 702.77947 179.0
[M]+ 681.80425 221.0
[M]- 681.80535 221.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.