PubChemLite - Az-4217 (C30H25FN4O)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C=C(C1=O)C)[C@]2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC=CC(=C4)C5=CN=CC(=C5)C#CC

InChI

InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1

InChIKey

TUGLMYZSOPKJOA-PMERELPUSA-N

Compound name

5-[(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-ynylpyridin-3-yl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one

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]+	477.20851	220.2
[M+Na]+	499.19045	237.0
[M+NH4]+	494.23505	224.1
[M+K]+	515.16439	223.3
[M-H]-	475.19395	218.2
[M+Na-2H]-	497.17590	226.5
[M]+	476.20068	221.6
[M]-	476.20178	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.20851

220.2

[M+Na]+

499.19045

237.0

[M+NH4]+

494.23505

224.1

[M+K]+

515.16439

223.3

[M-H]-

475.19395

218.2

[M+Na-2H]-

497.17590

226.5

[M]+

476.20068

221.6

[M]-

476.20178

221.6

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

Az-4217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe