PubChemLite - Simotinib (C25H26ClFN4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCN4CC5(CC5)C6(C4)OCCO6

InChI

InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30)

InChIKey

OXWUWXCJDBRCCG-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-fluorophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-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]+	501.16994	214.1
[M+Na]+	523.15188	224.1
[M-H]-	499.15538	224.6
[M+NH4]+	518.19648	219.0
[M+K]+	539.12582	220.2
[M+H-H2O]+	483.15992	203.9
[M+HCOO]-	545.16086	222.4
[M+CH3COO]-	559.17651	221.6
[M+Na-2H]-	521.13733	213.6
[M]+	500.16211	220.5
[M]-	500.16321	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.16994

214.1

[M+Na]+

523.15188

224.1

[M-H]-

499.15538

224.6

[M+NH4]+

518.19648

219.0

[M+K]+

539.12582

220.2

[M+H-H2O]+

483.15992

203.9

[M+HCOO]-

545.16086

222.4

[M+CH3COO]-

559.17651

221.6

[M+Na-2H]-

521.13733

213.6

[M]+

500.16211

220.5

[M]-

500.16321

220.5

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

Simotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe