PubChemLite - Pulrodemstat (C24H23F2N5O2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F

InChI

InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3

InChIKey

NBAIXBAUHIQQGF-UHFFFAOYSA-N

Compound name

4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

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]+	452.18926	209.5
[M+Na]+	474.17120	219.6
[M-H]-	450.17470	212.2
[M+NH4]+	469.21580	212.3
[M+K]+	490.14514	210.0
[M+H-H2O]+	434.17924	188.5
[M+HCOO]-	496.18018	219.4
[M+CH3COO]-	510.19583	214.4
[M+Na-2H]-	472.15665	205.2
[M]+	451.18143	200.1
[M]-	451.18253	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.18926

209.5

[M+Na]+

474.17120

219.6

[M-H]-

450.17470

212.2

[M+NH4]+

469.21580

212.3

[M+K]+

490.14514

210.0

[M+H-H2O]+

434.17924

188.5

[M+HCOO]-

496.18018

219.4

[M+CH3COO]-

510.19583

214.4

[M+Na-2H]-

472.15665

205.2

[M]+

451.18143

200.1

[M]-

451.18253

200.1

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

Pulrodemstat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe