PubChemLite - Vepafestinib (C26H30N6O3)

Structural Information

Molecular Formula

SMILES

CC1(CC1)N2C(=C(C3=C(N=CN=C32)N)C(=O)NC4=CC=C(C=C4)COC)C#CCN5CCOCC5

InChI

InChI=1S/C26H30N6O3/c1-26(9-10-26)32-20(4-3-11-31-12-14-35-15-13-31)21(22-23(27)28-17-29-24(22)32)25(33)30-19-7-5-18(6-8-19)16-34-2/h5-8,17H,9-16H2,1-2H3,(H,30,33)(H2,27,28,29)

InChIKey

SFXVRNLGOSAWIV-UHFFFAOYSA-N

Compound name

4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(3-morpholin-4-ylprop-1-ynyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

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]+	475.24523	213.1
[M+Na]+	497.22717	226.4
[M-H]-	473.23067	218.4
[M+NH4]+	492.27177	214.0
[M+K]+	513.20111	214.4
[M+H-H2O]+	457.23521	198.2
[M+HCOO]-	519.23615	223.3
[M+CH3COO]-	533.25180	218.6
[M+Na-2H]-	495.21262	212.6
[M]+	474.23740	211.1
[M]-	474.23850	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.24523

213.1

[M+Na]+

497.22717

226.4

[M-H]-

473.23067

218.4

[M+NH4]+

492.27177

214.0

[M+K]+

513.20111

214.4

[M+H-H2O]+

457.23521

198.2

[M+HCOO]-

519.23615

223.3

[M+CH3COO]-

533.25180

218.6

[M+Na-2H]-

495.21262

212.6

[M]+

474.23740

211.1

[M]-

474.23850

211.1

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

Vepafestinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe