PubChemLite - Azd-8835 (C22H31N9O3)

Structural Information

Molecular Formula

SMILES

CCN1C(=NC(=N1)C2CCN(CC2)C(=O)CCO)C3=CN=C(C(=N3)C4=NN=C(O4)C(C)(C)C)N

InChI

InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)

InChIKey

ZGRDYKFVDCFJCZ-UHFFFAOYSA-N

Compound name

1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-hydroxypropan-1-one

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]+	470.26225	209.9
[M+Na]+	492.24419	220.6
[M+NH4]+	487.28879	210.8
[M+K]+	508.21813	222.6
[M-H]-	468.24769	211.9
[M+Na-2H]-	490.22964	214.0
[M]+	469.25442	211.6
[M]-	469.25552	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.26225

209.9

[M+Na]+

492.24419

220.6

[M+NH4]+

487.28879

210.8

[M+K]+

508.21813

222.6

[M-H]-

468.24769

211.9

[M+Na-2H]-

490.22964

214.0

[M]+

469.25442

211.6

[M]-

469.25552

211.6

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

Azd-8835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe