CID 368804

Nsc640069

Structural Information

Molecular Formula
C25H30Cl2O6
SMILES
CCCCCCCCCCC(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)C(=O)O
InChI
InChI=1S/C25H30Cl2O6/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/h11-14,17,28-29H,2-10H2,1H3,(H,30,31)(H,32,33)
InChIKey
LNONFGIBPNAQOO-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)undecyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.14194 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.14922 210.4
[M+Na]+ 519.13116 216.0
[M-H]- 495.13466 211.3
[M+NH4]+ 514.17576 216.9
[M+K]+ 535.10510 208.9
[M+H-H2O]+ 479.13920 205.0
[M+HCOO]- 541.14014 214.7
[M+CH3COO]- 555.15579 233.7
[M+Na-2H]- 517.11661 203.3
[M]+ 496.14139 217.8
[M]- 496.14249 217.8
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.