Enrupatinib (C27H26N6O3)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C=C1)COC2=C(C=C(C=C2)NC3=C(C4=NC(=CN=C4C=C3)N5CCOCC5)C#N)OC

InChI

InChI=1S/C27H26N6O3/c1-18-3-4-19(15-29-18)17-36-24-8-5-20(13-25(24)34-2)31-22-6-7-23-27(21(22)14-28)32-26(16-30-23)33-9-11-35-12-10-33/h3-8,13,15-16,31H,9-12,17H2,1-2H3

InChIKey

UGKFKFGVNJJPOL-UHFFFAOYSA-N

Compound name

6-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

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]+	483.213906	215.2
[M+Na]+	505.195848	222.5
[M-H]-	481.199354	218.6
[M+NH4]+	500.240453	214.1
[M+K]+	521.169788	213.4
[M+H-H2O]+	465.203890	193.1
[M+HCOO]-	527.204831	223.7
[M+CH3COO]-	541.220481	218.7
[M+Na-2H]-	503.181296	216.6
[M]+	482.20608142	209.1
[M]-	482.20717858	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.213906

215.2

[M+Na]+

505.195848

222.5

[M-H]-

481.199354

218.6

[M+NH4]+

500.240453

214.1

[M+K]+

521.169788

213.4

[M+H-H2O]+

465.203890

193.1

[M+HCOO]-

527.204831

223.7

[M+CH3COO]-

541.220481

218.7

[M+Na-2H]-

503.181296

216.6

[M]+

482.20608142

209.1

[M]-

482.20717858

209.1

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

Enrupatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe