PubChemLite - Vxu4fbw4dt (C22H20Cl2N8O3)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=N1)NC(=O)[C@H](CN2CC(C2)O)OC3=NC=NC4=C3C=NN4C5=C(C=CC=C5Cl)Cl

InChI

InChI=1S/C22H20Cl2N8O3/c1-12-5-26-18(7-25-12)30-21(34)17(10-31-8-13(33)9-31)35-22-14-6-29-32(20(14)27-11-28-22)19-15(23)3-2-4-16(19)24/h2-7,11,13,17,33H,8-10H2,1H3,(H,26,30,34)/t17-/m0/s1

InChIKey

CWLOTRFEEPFEKP-KRWDZBQOSA-N

Compound name

(2S)-2-[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-3-(3-hydroxyazetidin-1-yl)-N-(5-methylpyrazin-2-yl)propanamide

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]+	515.11078	207.7
[M+Na]+	537.09272	215.5
[M-H]-	513.09622	210.4
[M+NH4]+	532.13732	201.6
[M+K]+	553.06666	210.9
[M+H-H2O]+	497.10076	188.4
[M+HCOO]-	559.10170	209.6
[M+CH3COO]-	573.11735	212.5
[M+Na-2H]-	535.07817	207.7
[M]+	514.10295	220.9
[M]-	514.10405	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.11078

207.7

[M+Na]+

537.09272

215.5

[M-H]-

513.09622

210.4

[M+NH4]+

532.13732

201.6

[M+K]+

553.06666

210.9

[M+H-H2O]+

497.10076

188.4

[M+HCOO]-

559.10170

209.6

[M+CH3COO]-

573.11735

212.5

[M+Na-2H]-

535.07817

207.7

[M]+

514.10295

220.9

[M]-

514.10405

220.9

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

Vxu4fbw4dt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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