PubChemLite - Autotaxin-in-1 (C21H23N7O2)

Structural Information

Molecular Formula

SMILES

C1C(CC2=CC=CC=C21)NC3=NC=C4CN(CC4=N3)C(=O)COCCC5=NNN=C5

InChI

InChI=1S/C21H23N7O2/c29-20(13-30-6-5-17-10-23-27-26-17)28-11-16-9-22-21(25-19(16)12-28)24-18-7-14-3-1-2-4-15(14)8-18/h1-4,9-10,18H,5-8,11-13H2,(H,22,24,25)(H,23,26,27)

InChIKey

ILOFWCAZDNILKY-UHFFFAOYSA-N

Compound name

1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone

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]+	406.19858	193.3
[M+Na]+	428.18052	203.5
[M+NH4]+	423.22512	198.1
[M+K]+	444.15446	203.7
[M-H]-	404.18402	195.1
[M+Na-2H]-	426.16597	197.7
[M]+	405.19075	194.8
[M]-	405.19185	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.19858

193.3

[M+Na]+

428.18052

203.5

[M+NH4]+

423.22512

198.1

[M+K]+

444.15446

203.7

[M-H]-

404.18402

195.1

[M+Na-2H]-

426.16597

197.7

[M]+

405.19075

194.8

[M]-

405.19185

194.8

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

Autotaxin-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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