PubChemLite - 1429755-58-7 (C26H26N8O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC(C)(C)CO)OC4=CC5=NC=NN5C=C4

InChI

InChI=1S/C26H26N8O2S/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25(37)33-26(2,3)13-35/h4-12,14-15,35H,13H2,1-3H3,(H,27,29,31)(H2,32,33,37)

InChIKey

HZCZAJGNAXZBTF-UHFFFAOYSA-N

Compound name

1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]thiourea

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]+	515.19722	218.2
[M+Na]+	537.17916	225.9
[M-H]-	513.18266	223.3
[M+NH4]+	532.22376	220.7
[M+K]+	553.15310	217.5
[M+H-H2O]+	497.18720	207.8
[M+HCOO]-	559.18814	229.6
[M+CH3COO]-	573.20379	224.1
[M+Na-2H]-	535.16461	225.1
[M]+	514.18939	222.5
[M]-	514.19049	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.19722

218.2

[M+Na]+

537.17916

225.9

[M-H]-

513.18266

223.3

[M+NH4]+

532.22376

220.7

[M+K]+

553.15310

217.5

[M+H-H2O]+

497.18720

207.8

[M+HCOO]-

559.18814

229.6

[M+CH3COO]-

573.20379

224.1

[M+Na-2H]-

535.16461

225.1

[M]+

514.18939

222.5

[M]-

514.19049

222.5

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

1429755-58-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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