CID 484846

7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C30H28N6O4
SMILES
COC1=CC=CC=C1N2CCN(CC2)C3=CC4=C(C=C3)C(=O)C(=CN4C5=CC=C(C=C5)CN6C=NC=N6)C(=O)O
InChI
InChI=1S/C30H28N6O4/c1-40-28-5-3-2-4-26(28)34-14-12-33(13-15-34)23-10-11-24-27(16-23)36(18-25(29(24)37)30(38)39)22-8-6-21(7-9-22)17-35-20-31-19-32-35/h2-11,16,18-20H,12-15,17H2,1H3,(H,38,39)
InChIKey
NBIGZKIKPDMRHL-UHFFFAOYSA-N
Compound name
7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2172 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.22448 230.6
[M+Na]+ 559.20642 236.9
[M-H]- 535.20992 238.2
[M+NH4]+ 554.25102 227.8
[M+K]+ 575.18036 227.8
[M+H-H2O]+ 519.21446 214.4
[M+HCOO]- 581.21540 239.7
[M+CH3COO]- 595.23105 234.7
[M+Na-2H]- 557.19187 228.4
[M]+ 536.21665 230.0
[M]- 536.21775 230.0
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.