CID 365149

1,1-di(3'-ammoniumcarboxy-5'-chloro-4'-methoxy) phenyl-1-undecene

Structural Information

Molecular Formula
C27H32Cl2O6
SMILES
CCCCCCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)O)C2=CC(=C(C(=C2)Cl)OC)C(=O)O
InChI
InChI=1S/C27H32Cl2O6/c1-4-5-6-7-8-9-10-11-12-19(17-13-20(26(30)31)24(34-2)22(28)15-17)18-14-21(27(32)33)25(35-3)23(29)16-18/h12-16H,4-11H2,1-3H3,(H,30,31)(H,32,33)
InChIKey
PIFPEIYFRXVEAU-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)undec-1-enyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1576 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.16488 218.8
[M+Na]+ 545.14682 224.8
[M-H]- 521.15032 221.9
[M+NH4]+ 540.19142 225.5
[M+K]+ 561.12076 218.0
[M+H-H2O]+ 505.15486 212.3
[M+HCOO]- 567.15580 225.4
[M+CH3COO]- 581.17145 242.1
[M+Na-2H]- 543.13227 211.5
[M]+ 522.15705 229.6
[M]- 522.15815 229.6
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.