CID 375451

Nsc655183

Structural Information

Molecular Formula
C27H14Br6O12
SMILES
C1=C(C=C(C(=C1C(=O)O)OC(=O)CC(CC(=O)OC2=C(C=C(C=C2Br)Br)C(=O)O)C(=O)OC3=C(C=C(C=C3Br)Br)C(=O)O)Br)Br
InChI
InChI=1S/C27H14Br6O12/c28-10-3-13(24(36)37)21(16(31)6-10)43-19(34)1-9(27(42)45-23-15(26(40)41)5-12(30)8-18(23)33)2-20(35)44-22-14(25(38)39)4-11(29)7-17(22)32/h3-9H,1-2H2,(H,36,37)(H,38,39)(H,40,41)
InChIKey
ZOWYDMLEWWNBIV-UHFFFAOYSA-N
Compound name
3,5-dibromo-2-[5-(2,4-dibromo-6-carboxyphenoxy)-3-(2,4-dibromo-6-carboxyphenoxy)carbonyl-5-oxopentanoyl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1003.55853 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.5658 199.1
[M+Na]+ 1026.5477 205.6
[M-H]- 1002.5513 202.0
[M+NH4]+ 1021.5924 202.2
[M+K]+ 1042.5217 196.5
[M+H-H2O]+ 986.55579 211.0
[M+HCOO]- 1048.5567 199.5
[M+CH3COO]- 1062.5724 256.0
[M+Na-2H]- 1024.5332 194.2
[M]+ 1003.5580 218.8
[M]- 1003.5591 218.8
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.