PubChemLite - Tas-121 (C22H20N6O)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N[C@H]1CCC2=C(C3=C(N=CN=C3N2C1)N)C4=CC5=CC=CC=C5N=C4

InChI

InChI=1S/C22H20N6O/c1-2-18(29)27-15-7-8-17-19(14-9-13-5-3-4-6-16(13)24-10-14)20-21(23)25-12-26-22(20)28(17)11-15/h2-6,9-10,12,15H,1,7-8,11H2,(H,27,29)(H2,23,25,26)/t15-/m0/s1

InChIKey

POOPTPRMXSYFRV-HNNXBMFYSA-N

Compound name

N-[(8S)-4-amino-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

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]+	385.17714	192.3
[M+Na]+	407.15908	206.8
[M+NH4]+	402.20368	199.2
[M+K]+	423.13302	200.5
[M-H]-	383.16258	196.7
[M+Na-2H]-	405.14453	198.0
[M]+	384.16931	195.4
[M]-	384.17041	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.17714

192.3

[M+Na]+

407.15908

206.8

[M+NH4]+

402.20368

199.2

[M+K]+

423.13302

200.5

[M-H]-

383.16258

196.7

[M+Na-2H]-

405.14453

198.0

[M]+

384.16931

195.4

[M]-

384.17041

195.4

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

Tas-121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe