PubChemLite - Olmutinib (C26H26N6O2S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC4=C(C(=N3)OC5=CC=CC(=C5)NC(=O)C=C)SC=C4

InChI

InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)

InChIKey

FDMQDKQUTRLUBU-UHFFFAOYSA-N

Compound name

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-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]+	487.19108	213.2
[M+Na]+	509.17302	219.4
[M-H]-	485.17652	221.5
[M+NH4]+	504.21762	217.2
[M+K]+	525.14696	210.9
[M+H-H2O]+	469.18106	201.1
[M+HCOO]-	531.18200	225.4
[M+CH3COO]-	545.19765	219.5
[M+Na-2H]-	507.15847	213.7
[M]+	486.18325	213.6
[M]-	486.18435	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.19108

213.2

[M+Na]+

509.17302

219.4

[M-H]-

485.17652

221.5

[M+NH4]+

504.21762

217.2

[M+K]+

525.14696

210.9

[M+H-H2O]+

469.18106

201.1

[M+HCOO]-

531.18200

225.4

[M+CH3COO]-

545.19765

219.5

[M+Na-2H]-

507.15847

213.7

[M]+

486.18325

213.6

[M]-

486.18435

213.6

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

Olmutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe