PubChemLite - Tas6417 (C23H20N6O)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H](CN2C1=C(C3=C(N=CN=C32)N)C4=CC5=CC=CC=C5N=C4)NC(=O)C=C

InChI

InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1

InChIKey

MKCYPWYURWOKST-INIZCTEOSA-N

Compound name

N-[(8S)-4-amino-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[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]+	397.17714	196.8
[M+Na]+	419.15908	212.4
[M+NH4]+	414.20368	203.6
[M+K]+	435.13302	205.8
[M-H]-	395.16258	201.5
[M+Na-2H]-	417.14453	202.8
[M]+	396.16931	200.3
[M]-	396.17041	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.17714

196.8

[M+Na]+

419.15908

212.4

[M+NH4]+

414.20368

203.6

[M+K]+

435.13302

205.8

[M-H]-

395.16258

201.5

[M+Na-2H]-

417.14453

202.8

[M]+

396.16931

200.3

[M]-

396.17041

200.3

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

Tas6417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe