PubChemLite - Bavdegalutamide (C41H43ClFN9O6)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1NC(=O)C2=NN=C(C=C2)N3CCC(CC3)CN4CCN(CC4)C5=C(C=C6C(=C5)C(=O)N(C6=O)C7CCC(=O)NC7=O)F)OC8=CC(=C(C=C8)C#N)Cl

InChI

InChI=1S/C41H43ClFN9O6/c42-31-19-28(4-1-25(31)22-44)58-27-5-2-26(3-6-27)45-38(54)33-7-9-36(48-47-33)51-13-11-24(12-14-51)23-49-15-17-50(18-16-49)35-21-30-29(20-32(35)43)40(56)52(41(30)57)34-8-10-37(53)46-39(34)55/h1,4,7,9,19-21,24,26-27,34H,2-3,5-6,8,10-18,23H2,(H,45,54)(H,46,53,55)

InChIKey

CLCTZVRHDOAUGJ-UHFFFAOYSA-N

Compound name

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

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]+	812.30818	267.7
[M+Na]+	834.29012	267.8
[M-H]-	810.29362	269.5
[M+NH4]+	829.33472	252.5
[M+K]+	850.26406	255.4
[M+H-H2O]+	794.29816	242.8
[M+HCOO]-	856.29910	254.5
[M+CH3COO]-	870.31475	261.8
[M+Na-2H]-	832.27557	262.8
[M]+	811.30035	251.4
[M]-	811.30145	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.30818

267.7

[M+Na]+

834.29012

267.8

[M-H]-

810.29362

269.5

[M+NH4]+

829.33472

252.5

[M+K]+

850.26406

255.4

[M+H-H2O]+

794.29816

242.8

[M+HCOO]-

856.29910

254.5

[M+CH3COO]-

870.31475

261.8

[M+Na-2H]-

832.27557

262.8

[M]+

811.30035

251.4

[M]-

811.30145

251.4

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

Bavdegalutamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe