PubChemLite - Apd597 (C21H29N5O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=N1)S(=O)(=O)C)NC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)OC

InChI

InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)

InChIKey

WPDCHTSXOPUOII-UHFFFAOYSA-N

Compound name

propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

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]+	480.19115	209.0
[M+Na]+	502.17309	218.6
[M+NH4]+	497.21769	211.0
[M+K]+	518.14703	214.2
[M-H]-	478.17659	209.8
[M+Na-2H]-	500.15854	213.4
[M]+	479.18332	210.6
[M]-	479.18442	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19115

209.0

[M+Na]+

502.17309

218.6

[M+NH4]+

497.21769

211.0

[M+K]+

518.14703

214.2

[M-H]-

478.17659

209.8

[M+Na-2H]-

500.15854

213.4

[M]+

479.18332

210.6

[M]-

479.18442

210.6

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

Apd597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe