PubChemLite - Cobimetinib (C21H21F3IN3O2)

Structural Information

Molecular Formula

SMILES

C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O

InChI

InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1

InChIKey

BSMCAPRUBJMWDF-KRWDZBQOSA-N

Compound name

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

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]+	532.07033	208.0
[M+Na]+	554.05227	205.6
[M-H]-	530.05577	203.4
[M+NH4]+	549.09687	204.9
[M+K]+	570.02621	207.3
[M+H-H2O]+	514.06031	186.4
[M+HCOO]-	576.06125	212.1
[M+CH3COO]-	590.07690	232.7
[M+Na-2H]-	552.03772	193.3
[M]+	531.06250	203.5
[M]-	531.06360	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.07033

208.0

[M+Na]+

554.05227

205.6

[M-H]-

530.05577

203.4

[M+NH4]+

549.09687

204.9

[M+K]+

570.02621

207.3

[M+H-H2O]+

514.06031

186.4

[M+HCOO]-

576.06125

212.1

[M+CH3COO]-

590.07690

232.7

[M+Na-2H]-

552.03772

193.3

[M]+

531.06250

203.5

[M]-

531.06360

203.5

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

Cobimetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe