PubChemLite - 720704-34-7 (C21H25N7O2S)

Structural Information

Molecular Formula

SMILES

CCN1C2=NC=C(C(=C2C=N1)NC3CCOCC3)C4=NN=C(O4)CC5=C(N=C(S5)C)C

InChI

InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)

InChIKey

AWDJJMXJUOHGLC-UHFFFAOYSA-N

Compound name

5-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

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]+	440.18633	200.1
[M+Na]+	462.16827	214.8
[M+NH4]+	457.21287	205.8
[M+K]+	478.14221	212.7
[M-H]-	438.17177	207.7
[M+Na-2H]-	460.15372	206.1
[M]+	439.17850	204.9
[M]-	439.17960	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.18633

200.1

[M+Na]+

462.16827

214.8

[M+NH4]+

457.21287

205.8

[M+K]+

478.14221

212.7

[M-H]-

438.17177

207.7

[M+Na-2H]-

460.15372

206.1

[M]+

439.17850

204.9

[M]-

439.17960

204.9

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

720704-34-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe