PubChemLite - A2a receptor antagonist 3 (C26H26N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=N1)C)C2=C3N=C(C=CN3N=C2C4=CC=CC(=C4)C#N)C(=O)N[C@@H](C)C(C)(C)O

InChI

InChI=1S/C26H26N6O2/c1-15-11-20(12-16(2)28-15)22-23(19-8-6-7-18(13-19)14-27)31-32-10-9-21(30-24(22)32)25(33)29-17(3)26(4,5)34/h6-13,17,34H,1-5H3,(H,29,33)/t17-/m0/s1

InChIKey

ICIFFGNFPYKGTD-KRWDZBQOSA-N

Compound name

2-(3-cyanophenyl)-3-(2,6-dimethylpyridin-4-yl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-5-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]+	455.21901	218.8
[M+Na]+	477.20095	227.7
[M-H]-	453.20445	220.8
[M+NH4]+	472.24555	222.2
[M+K]+	493.17489	219.4
[M+H-H2O]+	437.20899	200.4
[M+HCOO]-	499.20993	229.0
[M+CH3COO]-	513.22558	223.5
[M+Na-2H]-	475.18640	217.4
[M]+	454.21118	215.5
[M]-	454.21228	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.21901

218.8

[M+Na]+

477.20095

227.7

[M-H]-

453.20445

220.8

[M+NH4]+

472.24555

222.2

[M+K]+

493.17489

219.4

[M+H-H2O]+

437.20899

200.4

[M+HCOO]-

499.20993

229.0

[M+CH3COO]-

513.22558

223.5

[M+Na-2H]-

475.18640

217.4

[M]+

454.21118

215.5

[M]-

454.21228

215.5

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

A2a receptor antagonist 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe