CID 5326884

7-{2,6-dichloro-4-[3-(2-chloro-benzoyl)-ureido]-phenoxy}-heptanoic acid

Structural Information

Molecular Formula
C21H21Cl3N2O5
SMILES
C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OCCCCCCC(=O)O)Cl)Cl
InChI
InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)
InChIKey
XQTOWNDCHQJXOQ-UHFFFAOYSA-N
Compound name
7-[2,6-dichloro-4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

486.0516 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.05888 205.5
[M+Na]+ 509.04082 211.3
[M-H]- 485.04432 209.1
[M+NH4]+ 504.08542 213.7
[M+K]+ 525.01476 205.1
[M+H-H2O]+ 469.04886 199.8
[M+HCOO]- 531.04980 212.3
[M+CH3COO]- 545.06545 235.6
[M+Na-2H]- 507.02627 202.6
[M]+ 486.05105 212.8
[M]- 486.05215 212.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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