PubChemLite - Example 2 [wo2013026797a1] (C20H25ClN6O2S)

Structural Information

Molecular Formula

SMILES

C1CC(C1)(CO)NC2=NC(=NC3=C2S(=O)CC3)N4CCC(CC4)C5=NC=C(C=N5)Cl

InChI

InChI=1S/C20H25ClN6O2S/c21-14-10-22-17(23-11-14)13-2-7-27(8-3-13)19-24-15-4-9-30(29)16(15)18(25-19)26-20(12-28)5-1-6-20/h10-11,13,28H,1-9,12H2,(H,24,25,26)

InChIKey

UHYCLWAANUGUMN-UHFFFAOYSA-N

Compound name

[1-[[2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

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]+	449.15212	194.1
[M+Na]+	471.13406	199.3
[M-H]-	447.13756	198.1
[M+NH4]+	466.17866	194.8
[M+K]+	487.10800	195.2
[M+H-H2O]+	431.14210	177.5
[M+HCOO]-	493.14304	195.3
[M+CH3COO]-	507.15869	199.6
[M+Na-2H]-	469.11951	192.6
[M]+	448.14429	200.9
[M]-	448.14539	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.15212

194.1

[M+Na]+

471.13406

199.3

[M-H]-

447.13756

198.1

[M+NH4]+

466.17866

194.8

[M+K]+

487.10800

195.2

[M+H-H2O]+

431.14210

177.5

[M+HCOO]-

493.14304

195.3

[M+CH3COO]-

507.15869

199.6

[M+Na-2H]-

469.11951

192.6

[M]+

448.14429

200.9

[M]-

448.14539

200.9

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

Example 2 [wo2013026797a1]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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