PubChemLite - Autotaxin-in-3 (C22H21N9O2)

Structural Information

Molecular Formula

SMILES

C1CN(CC2=NNN=C21)C(=O)CC3=NN=C(O3)C4=CN=C(N=C4)NC5CC6=CC=CC=C6C5

InChI

InChI=1S/C22H21N9O2/c32-20(31-6-5-17-18(12-31)27-30-26-17)9-19-28-29-21(33-19)15-10-23-22(24-11-15)25-16-7-13-3-1-2-4-14(13)8-16/h1-4,10-11,16H,5-9,12H2,(H,23,24,25)(H,26,27,30)

InChIKey

YJLUBHOZZTYQIP-UHFFFAOYSA-N

Compound name

2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)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]+	444.18910	195.4
[M+Na]+	466.17104	202.7
[M-H]-	442.17454	201.3
[M+NH4]+	461.21564	197.9
[M+K]+	482.14498	196.3
[M+H-H2O]+	426.17908	183.0
[M+HCOO]-	488.18002	205.9
[M+CH3COO]-	502.19567	201.8
[M+Na-2H]-	464.15649	193.6
[M]+	443.18127	194.8
[M]-	443.18237	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.18910

195.4

[M+Na]+

466.17104

202.7

[M-H]-

442.17454

201.3

[M+NH4]+

461.21564

197.9

[M+K]+

482.14498

196.3

[M+H-H2O]+

426.17908

183.0

[M+HCOO]-

488.18002

205.9

[M+CH3COO]-

502.19567

201.8

[M+Na-2H]-

464.15649

193.6

[M]+

443.18127

194.8

[M]-

443.18237

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-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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