CID 365748

1,1-[di(3'-carbomethoxy-5'-bromo-2'-hydroxy)phenyl-1-heptene

Structural Information

Molecular Formula
C21H20Br2O6
SMILES
CCCCCC=C(C1=C(C(=CC(=C1)Br)C(=O)O)O)C2=C(C(=CC(=C2)Br)C(=O)O)O
InChI
InChI=1S/C21H20Br2O6/c1-2-3-4-5-6-13(14-7-11(22)9-16(18(14)24)20(26)27)15-8-12(23)10-17(19(15)25)21(28)29/h6-10,24-25H,2-5H2,1H3,(H,26,27)(H,28,29)
InChIKey
IARSWCANYUGHHQ-UHFFFAOYSA-N
Compound name
5-bromo-3-[1-(5-bromo-3-carboxy-2-hydroxyphenyl)hept-1-enyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.96265 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.96993 192.5
[M+Na]+ 548.95187 198.8
[M-H]- 524.95537 196.5
[M+NH4]+ 543.99647 201.4
[M+K]+ 564.92581 182.3
[M+H-H2O]+ 508.95991 197.7
[M+HCOO]- 570.96085 200.2
[M+CH3COO]- 584.97650 231.6
[M+Na-2H]- 546.93732 189.3
[M]+ 525.96210 226.0
[M]- 525.96320 226.0
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.