CID 369586

1,1-di(3'-ammonniumcarboxy-5'-bromo-4'-hydroxy)phenyl-1-undecene

Structural Information

Molecular Formula
C25H28Br2O6
SMILES
CCCCCCCCCC=C(C1=CC(=C(C(=C1)Br)O)C(=O)O)C2=CC(=C(C(=C2)Br)O)C(=O)O
InChI
InChI=1S/C25H28Br2O6/c1-2-3-4-5-6-7-8-9-10-17(15-11-18(24(30)31)22(28)20(26)13-15)16-12-19(25(32)33)23(29)21(27)14-16/h10-14,28-29H,2-9H2,1H3,(H,30,31)(H,32,33)
InChIKey
YKUYAKJWRNWDQD-UHFFFAOYSA-N
Compound name
3-bromo-5-[1-(3-bromo-5-carboxy-4-hydroxyphenyl)undec-1-enyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.02527 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.03255 208.1
[M+Na]+ 605.01449 212.9
[M-H]- 581.01799 211.4
[M+NH4]+ 600.05909 215.1
[M+K]+ 620.98843 195.8
[M+H-H2O]+ 565.02253 212.6
[M+HCOO]- 627.02347 214.6
[M+CH3COO]- 641.03912 240.3
[M+Na-2H]- 602.99994 203.1
[M]+ 582.02472 242.4
[M]- 582.02582 242.4
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.