Trametinib (C26H23FIN5O4)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5

InChI

InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)

InChIKey

LIRYPHYGHXZJBZ-UHFFFAOYSA-N

Compound name

N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

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]+	616.085176	231.3
[M+Na]+	638.067118	236.5
[M-H]-	614.070624	233.7
[M+NH4]+	633.111723	226.5
[M+K]+	654.041058	233.0
[M+H-H2O]+	598.075160	215.6
[M+HCOO]-	660.076101	244.3
[M+CH3COO]-	674.091751	257.7
[M+Na-2H]-	636.052566	219.4
[M]+	615.07735142	233.6
[M]-	615.07844858	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.085176

231.3

[M+Na]+

638.067118

236.5

[M-H]-

614.070624

233.7

[M+NH4]+

633.111723

226.5

[M+K]+

654.041058

233.0

[M+H-H2O]+

598.075160

215.6

[M+HCOO]-

660.076101

244.3

[M+CH3COO]-

674.091751

257.7

[M+Na-2H]-

636.052566

219.4

[M]+

615.07735142

233.6

[M]-

615.07844858

233.6

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

Trametinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe