CID 365178

1,1-[di(3'-ammoniumcarboxy-5'-bromo-2'-methoxy)phenyl-1-heptene

Structural Information

Molecular Formula
C23H24Br2O6
SMILES
CCCCCC=C(C1=C(C(=CC(=C1)Br)C(=O)O)OC)C2=C(C(=CC(=C2)Br)C(=O)O)OC
InChI
InChI=1S/C23H24Br2O6/c1-4-5-6-7-8-15(16-9-13(24)11-18(22(26)27)20(16)30-2)17-10-14(25)12-19(23(28)29)21(17)31-3/h8-12H,4-7H2,1-3H3,(H,26,27)(H,28,29)
InChIKey
JOQNABGLAZRBFN-UHFFFAOYSA-N
Compound name
5-bromo-3-[1-(5-bromo-3-carboxy-2-methoxyphenyl)hept-1-enyl]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.99396 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.00124 198.4
[M+Na]+ 576.98318 205.0
[M-H]- 552.98668 204.3
[M+NH4]+ 572.02778 207.6
[M+K]+ 592.95712 189.5
[M+H-H2O]+ 536.99122 203.3
[M+HCOO]- 598.99216 208.0
[M+CH3COO]- 613.00781 239.0
[M+Na-2H]- 574.96863 195.3
[M]+ 553.99341 235.3
[M]- 553.99451 235.3
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.