PubChemLite - Sph3127 (C22H32N6O4)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C1)C(=NN2CCCNC(=O)OC)[C@@H](C)N(C3CC3)C(=O)[C@H]4CNCCO4

InChI

InChI=1S/C22H32N6O4/c1-14-5-8-17-19(26-27(20(17)25-14)11-4-9-24-22(30)31-3)15(2)28(16-6-7-16)21(29)18-13-23-10-12-32-18/h5,8,15-16,18,23H,4,6-7,9-13H2,1-3H3,(H,24,30)/t15-,18-/m1/s1

InChIKey

GRTDDIZIUSADLD-CRAIPNDOSA-N

Compound name

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-6-methylpyrazolo[3,4-b]pyridin-1-yl]propyl]carbamate

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]+	445.25578	204.5
[M+Na]+	467.23772	214.0
[M+NH4]+	462.28232	208.4
[M+K]+	483.21166	213.9
[M-H]-	443.24122	214.2
[M+Na-2H]-	465.22317	209.1
[M]+	444.24795	209.2
[M]-	444.24905	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.25578

204.5

[M+Na]+

467.23772

214.0

[M+NH4]+

462.28232

208.4

[M+K]+

483.21166

213.9

[M-H]-

443.24122

214.2

[M+Na-2H]-

465.22317

209.1

[M]+

444.24795

209.2

[M]-

444.24905

209.2

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

Sph3127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe