PubChemLite - Pqr-620 (C21H25F2N7O2)

Structural Information

Molecular Formula

SMILES

C1CC2COCC1N2C3=NC(=NC(=N3)C4=CN=C(C=C4C(F)F)N)N5C6CCC5COC6

InChI

InChI=1S/C21H25F2N7O2/c22-18(23)15-5-17(24)25-6-16(15)19-26-20(29-11-1-2-12(29)8-31-7-11)28-21(27-19)30-13-3-4-14(30)10-32-9-13/h5-6,11-14,18H,1-4,7-10H2,(H2,24,25)

InChIKey

UGDKPWVVBKHRDK-UHFFFAOYSA-N

Compound name

5-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-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]+	446.21105	203.4
[M+Na]+	468.19299	208.8
[M-H]-	444.19649	205.1
[M+NH4]+	463.23759	207.0
[M+K]+	484.16693	203.6
[M+H-H2O]+	428.20103	189.5
[M+HCOO]-	490.20197	204.8
[M+CH3COO]-	504.21762	207.9
[M+Na-2H]-	466.17844	197.8
[M]+	445.20322	197.2
[M]-	445.20432	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.21105

203.4

[M+Na]+

468.19299

208.8

[M-H]-

444.19649

205.1

[M+NH4]+

463.23759

207.0

[M+K]+

484.16693

203.6

[M+H-H2O]+

428.20103

189.5

[M+HCOO]-

490.20197

204.8

[M+CH3COO]-

504.21762

207.9

[M+Na-2H]-

466.17844

197.8

[M]+

445.20322

197.2

[M]-

445.20432

197.2

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

Pqr-620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe