CID 60195662

Pf-05105679

Structural Information

Molecular Formula
C26H21FN2O3
SMILES
C[C@H](C1=CC=C(C=C1)F)N(CC2=CC(=CC=C2)C(=O)O)C(=O)C3=CC4=CC=CC=C4N=C3
InChI
InChI=1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)/t17-/m1/s1
InChIKey
BXNMZRPTQFVRFA-QGZVFWFLSA-N
Compound name
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4
Patents

428.15363 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.16091 202.8
[M+Na]+ 451.14285 207.1
[M-H]- 427.14635 209.9
[M+NH4]+ 446.18745 210.2
[M+K]+ 467.11679 201.9
[M+H-H2O]+ 411.15089 190.3
[M+HCOO]- 473.15183 219.1
[M+CH3COO]- 487.16748 232.7
[M+Na-2H]- 449.12830 203.3
[M]+ 428.15308 201.9
[M]- 428.15418 201.9
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