CID 365180

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

Structural Information

Molecular Formula
C27H32Br2O6
SMILES
CCCCCCCCCC=C(C1=C(C(=CC(=C1)Br)C(=O)O)OC)C2=C(C(=CC(=C2)Br)C(=O)O)OC
InChI
InChI=1S/C27H32Br2O6/c1-4-5-6-7-8-9-10-11-12-19(20-13-17(28)15-22(26(30)31)24(20)34-2)21-14-18(29)16-23(27(32)33)25(21)35-3/h12-16H,4-11H2,1-3H3,(H,30,31)(H,32,33)
InChIKey
MJFLLJRQSHZHQL-UHFFFAOYSA-N
Compound name
5-bromo-3-[1-(5-bromo-3-carboxy-2-methoxyphenyl)undec-1-enyl]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.0566 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.06388 214.2
[M+Na]+ 633.04582 219.3
[M-H]- 609.04932 219.4
[M+NH4]+ 628.09042 221.6
[M+K]+ 649.01976 203.2
[M+H-H2O]+ 593.05386 218.4
[M+HCOO]- 655.05480 222.6
[M+CH3COO]- 669.07045 247.6
[M+Na-2H]- 631.03127 209.3
[M]+ 610.05605 252.0
[M]- 610.05715 252.0
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.