CID 154699630

Laquinimod metabolite m1

Structural Information

Molecular Formula
C19H17ClN2O4
SMILES
CCN(C1=CC=C(C=C1)O)C(=O)C2=C(C3=C(C=CC=C3Cl)N(C2=O)C)O
InChI
InChI=1S/C19H17ClN2O4/c1-3-22(11-7-9-12(23)10-8-11)19(26)16-17(24)15-13(20)5-4-6-14(15)21(2)18(16)25/h4-10,23-24H,3H2,1-2H3
InChIKey
HBMNTNTZJMZXKP-UHFFFAOYSA-N
Compound name
5-chloro-N-ethyl-4-hydroxy-N-(4-hydroxyphenyl)-1-methyl-2-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

372.08768 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09496 183.2
[M+Na]+ 395.07690 193.4
[M-H]- 371.08040 189.3
[M+NH4]+ 390.12150 195.5
[M+K]+ 411.05084 188.1
[M+H-H2O]+ 355.08494 175.4
[M+HCOO]- 417.08588 198.4
[M+CH3COO]- 431.10153 219.1
[M+Na-2H]- 393.06235 185.1
[M]+ 372.08713 188.7
[M]- 372.08823 188.7
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