PubChemLite - Pd-1/pd-l1-in 5 (C22H18N4O3S)

Structural Information

Molecular Formula

SMILES

C1CNCC2=C1N=C(S2)C(=O)NC3=CC=CC(=C3C#N)C4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C22H18N4O3S/c23-11-15-14(13-4-5-18-19(10-13)29-9-8-28-18)2-1-3-16(15)25-21(27)22-26-17-6-7-24-12-20(17)30-22/h1-5,10,24H,6-9,12H2,(H,25,27)

InChIKey

CJCNMXQYXKRQRK-UHFFFAOYSA-N

Compound name

N-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

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]+	419.11723	198.0
[M+Na]+	441.09917	207.2
[M-H]-	417.10267	203.3
[M+NH4]+	436.14377	204.5
[M+K]+	457.07311	199.2
[M+H-H2O]+	401.10721	182.7
[M+HCOO]-	463.10815	203.2
[M+CH3COO]-	477.12380	204.1
[M+Na-2H]-	439.08462	198.4
[M]+	418.10940	191.4
[M]-	418.11050	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.11723

198.0

[M+Na]+

441.09917

207.2

[M-H]-

417.10267

203.3

[M+NH4]+

436.14377

204.5

[M+K]+

457.07311

199.2

[M+H-H2O]+

401.10721

182.7

[M+HCOO]-

463.10815

203.2

[M+CH3COO]-

477.12380

204.1

[M+Na-2H]-

439.08462

198.4

[M]+

418.10940

191.4

[M]-

418.11050

191.4

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

Pd-1/pd-l1-in 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe