CID 9935528

Cr-3465

Structural Information

Molecular Formula
C29H22FN3O4
SMILES
C1=CC=C2C(=C1)C=CC(=N2)C(=O)N[C@@H](CC3=CC=C(C=C3)OCC4=NC5=C(C=CC(=C5)F)C=C4)C(=O)O
InChI
InChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36)/t27-/m0/s1
InChIKey
XBKBJNOSNDZQGN-MHZLTWQESA-N
Compound name
(2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

495.15942 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.16670 217.7
[M+Na]+ 518.14864 222.8
[M-H]- 494.15214 223.2
[M+NH4]+ 513.19324 221.1
[M+K]+ 534.12258 216.0
[M+H-H2O]+ 478.15668 203.5
[M+HCOO]- 540.15762 231.8
[M+CH3COO]- 554.17327 223.4
[M+Na-2H]- 516.13409 221.2
[M]+ 495.15887 218.6
[M]- 495.15997 218.6
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

No patent data available for this compound.