CID 5277022

Schembl11948643

Structural Information

Molecular Formula
C25H21NO4
SMILES
C1=CC=C(C=C1)C2=CC=CC(=C2)CC3=CC4=C(C=C3)N(C=C(C4=O)C(=O)O)CCO
InChI
InChI=1S/C25H21NO4/c27-12-11-26-16-22(25(29)30)24(28)21-15-18(9-10-23(21)26)13-17-5-4-8-20(14-17)19-6-2-1-3-7-19/h1-10,14-16,27H,11-13H2,(H,29,30)
InChIKey
OZAKGISAADHZFB-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-4-oxo-6-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

399.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15434 196.7
[M+Na]+ 422.13628 204.1
[M-H]- 398.13978 203.5
[M+NH4]+ 417.18088 205.2
[M+K]+ 438.11022 197.1
[M+H-H2O]+ 382.14432 185.8
[M+HCOO]- 444.14526 213.6
[M+CH3COO]- 458.16091 205.3
[M+Na-2H]- 420.12173 198.7
[M]+ 399.14651 197.6
[M]- 399.14761 197.6
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

patents stripe