PubChemLite - Sutetinib maleate (C26H25N5O2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC=CC(=C3)C#C)C#N)NC(=O)/C=C/CN(C)C

InChI

InChI=1S/C26H25N5O2/c1-5-18-9-7-10-20(13-18)29-26-19(16-27)17-28-22-15-24(33-6-2)23(14-21(22)26)30-25(32)11-8-12-31(3)4/h1,7-11,13-15,17H,6,12H2,2-4H3,(H,28,29)(H,30,32)/b11-8+

InChIKey

NAVJYTIRRMDRQK-DHZHZOJOSA-N

Compound name

(E)-N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-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]+	440.20812	212.2
[M+Na]+	462.19006	219.9
[M-H]-	438.19356	214.4
[M+NH4]+	457.23466	216.9
[M+K]+	478.16400	211.9
[M+H-H2O]+	422.19810	193.8
[M+HCOO]-	484.19904	221.0
[M+CH3COO]-	498.21469	251.3
[M+Na-2H]-	460.17551	209.1
[M]+	439.20029	204.5
[M]-	439.20139	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.20812

212.2

[M+Na]+

462.19006

219.9

[M-H]-

438.19356

214.4

[M+NH4]+

457.23466

216.9

[M+K]+

478.16400

211.9

[M+H-H2O]+

422.19810

193.8

[M+HCOO]-

484.19904

221.0

[M+CH3COO]-

498.21469

251.3

[M+Na-2H]-

460.17551

209.1

[M]+

439.20029

204.5

[M]-

439.20139

204.5

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

Sutetinib maleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe