PubChemLite - Gumelutamide (C22H21ClN6O)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CN=C(C=C1)NC2=NC=NC3=C2CCN(C3)C4=CC(=C(C=C4)C#N)Cl)O

InChI

InChI=1S/C22H21ClN6O/c1-22(2,30)15-4-6-20(25-11-15)28-21-17-7-8-29(12-19(17)26-13-27-21)16-5-3-14(10-24)18(23)9-16/h3-6,9,11,13,30H,7-8,12H2,1-2H3,(H,25,26,27,28)

InChIKey

TYOPGJVWUJIKHX-UHFFFAOYSA-N

Compound name

2-chloro-4-[4-[[5-(2-hydroxypropan-2-yl)pyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile

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]+	421.15383	204.2
[M+Na]+	443.13577	213.2
[M-H]-	419.13927	204.6
[M+NH4]+	438.18037	207.9
[M+K]+	459.10971	202.9
[M+H-H2O]+	403.14381	185.5
[M+HCOO]-	465.14475	208.5
[M+CH3COO]-	479.16040	208.7
[M+Na-2H]-	441.12122	207.0
[M]+	420.14600	197.5
[M]-	420.14710	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.15383

204.2

[M+Na]+

443.13577

213.2

[M-H]-

419.13927

204.6

[M+NH4]+

438.18037

207.9

[M+K]+

459.10971

202.9

[M+H-H2O]+

403.14381

185.5

[M+HCOO]-

465.14475

208.5

[M+CH3COO]-

479.16040

208.7

[M+Na-2H]-

441.12122

207.0

[M]+

420.14600

197.5

[M]-

420.14710

197.5

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

Gumelutamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe