CID 166552

Arclofenin

Structural Information

Molecular Formula
C19H17ClN2O6
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(=O)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C19H17ClN2O6/c20-13-6-7-15(14(8-13)19(28)12-4-2-1-3-5-12)21-16(23)9-22(10-17(24)25)11-18(26)27/h1-8H,9-11H2,(H,21,23)(H,24,25)(H,26,27)
InChIKey
MSDLMFOYXOFYBK-UHFFFAOYSA-N
Compound name
2-[[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

220
Patents

404.0775 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.084776 188.5
[M+Na]+ 427.066718 192.3
[M-H]- 403.070224 193.6
[M+NH4]+ 422.111323 197.8
[M+K]+ 443.040658 189.4
[M+H-H2O]+ 387.074760 180.9
[M+HCOO]- 449.075701 204.4
[M+CH3COO]- 463.091351 224.3
[M+Na-2H]- 425.052166 187.2
[M]+ 404.07695142 192.0
[M]- 404.07804858 192.0
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

patents stripe