PubChemLite - 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-n-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (C29H27N7O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CNCCS(=O)(=O)C)OC5=CC6=NC=NN6C=C5

InChI

InChI=1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)

InChIKey

QVMNYGOVNWWFKF-UHFFFAOYSA-N

Compound name

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

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]+	570.19178	231.9
[M+Na]+	592.17372	242.2
[M-H]-	568.17722	243.3
[M+NH4]+	587.21832	233.2
[M+K]+	608.14766	235.7
[M+H-H2O]+	552.18176	221.3
[M+HCOO]-	614.18270	246.5
[M+CH3COO]-	628.19835	239.1
[M+Na-2H]-	590.15917	235.9
[M]+	569.18395	242.1
[M]-	569.18505	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.19178

231.9

[M+Na]+

592.17372

242.2

[M-H]-

568.17722

243.3

[M+NH4]+

587.21832

233.2

[M+K]+

608.14766

235.7

[M+H-H2O]+

552.18176

221.3

[M+HCOO]-

614.18270

246.5

[M+CH3COO]-

628.19835

239.1

[M+Na-2H]-

590.15917

235.9

[M]+

569.18395

242.1

[M]-

569.18505

242.1

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

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-n-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe