PubChemLite - Schembl12829047 (C27H23N7O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)C5=CN=C(N=C5)N

InChI

InChI=1S/C27H23N7O3/c1-37-21-15-31-23(18-12-32-27(29)33-13-18)24-22(21)20(14-30-24)25(35)26(36)34-9-7-17(8-10-34)19(11-28)16-5-3-2-4-6-16/h2-6,12-15,30H,7-10H2,1H3,(H2,29,32,33)

InChIKey

JKYJUJQBGYYAJC-UHFFFAOYSA-N

Compound name

2-[1-[2-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

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]+	494.19353	218.5
[M+Na]+	516.17547	224.5
[M-H]-	492.17897	219.7
[M+NH4]+	511.22007	217.4
[M+K]+	532.14941	214.1
[M+H-H2O]+	476.18351	198.2
[M+HCOO]-	538.18445	224.7
[M+CH3COO]-	552.20010	220.7
[M+Na-2H]-	514.16092	214.8
[M]+	493.18570	208.5
[M]-	493.18680	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.19353

218.5

[M+Na]+

516.17547

224.5

[M-H]-

492.17897

219.7

[M+NH4]+

511.22007

217.4

[M+K]+

532.14941

214.1

[M+H-H2O]+

476.18351

198.2

[M+HCOO]-

538.18445

224.7

[M+CH3COO]-

552.20010

220.7

[M+Na-2H]-

514.16092

214.8

[M]+

493.18570

208.5

[M]-

493.18680

208.5

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

Schembl12829047

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe