PubChemLite - Sgi-1027 (C27H23N7O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)N)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=CC=NC5=CC=CC=C54

InChI

InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)

InChIKey

QSYLKMKIVWJAAK-UHFFFAOYSA-N

Compound name

N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide

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]+	462.20368	208.5
[M+Na]+	484.18562	214.0
[M-H]-	460.18912	217.6
[M+NH4]+	479.23022	211.3
[M+K]+	500.15956	205.5
[M+H-H2O]+	444.19366	194.5
[M+HCOO]-	506.19460	228.8
[M+CH3COO]-	520.21025	215.0
[M+Na-2H]-	482.17107	216.0
[M]+	461.19585	205.5
[M]-	461.19695	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.20368

208.5

[M+Na]+

484.18562

214.0

[M-H]-

460.18912

217.6

[M+NH4]+

479.23022

211.3

[M+K]+

500.15956

205.5

[M+H-H2O]+

444.19366

194.5

[M+HCOO]-

506.19460

228.8

[M+CH3COO]-

520.21025

215.0

[M+Na-2H]-

482.17107

216.0

[M]+

461.19585

205.5

[M]-

461.19695

205.5

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

Sgi-1027

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe