Cr-3465 (C29H22FN3O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	496.166696	217.7
[M+Na]+	518.148638	222.8
[M-H]-	494.152144	223.2
[M+NH4]+	513.193243	221.1
[M+K]+	534.122578	216.0
[M+H-H2O]+	478.156680	203.5
[M+HCOO]-	540.157621	231.8
[M+CH3COO]-	554.173271	223.4
[M+Na-2H]-	516.134086	221.2
[M]+	495.15887142	218.6
[M]-	495.15996858	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.166696

217.7

[M+Na]+

518.148638

222.8

[M-H]-

494.152144

223.2

[M+NH4]+

513.193243

221.1

[M+K]+

534.122578

216.0

[M+H-H2O]+

478.156680

203.5

[M+HCOO]-

540.157621

231.8

[M+CH3COO]-

554.173271

223.4

[M+Na-2H]-

516.134086

221.2

[M]+

495.15887142

218.6

[M]-

495.15996858

218.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cr-3465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe