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	201.7
[M+Na]+	462.16827	213.6
[M-H]-	438.17177	212.1
[M+NH4]+	457.21287	208.1
[M+K]+	478.14221	209.3
[M+H-H2O]+	422.17631	193.3
[M+HCOO]-	484.17725	214.8
[M+CH3COO]-	498.19290	211.4
[M+Na-2H]-	460.15372	196.6
[M]+	439.17850	209.3
[M]-	439.17960	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.18633

201.7

[M+Na]+

462.16827

213.6

[M-H]-

438.17177

212.1

[M+NH4]+

457.21287

208.1

[M+K]+

478.14221

209.3

[M+H-H2O]+

422.17631

193.3

[M+HCOO]-

484.17725

214.8

[M+CH3COO]-

498.19290

211.4

[M+Na-2H]-

460.15372

196.6

[M]+

439.17850

209.3

[M]-

439.17960

209.3

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

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