PubChemLite - Halofuginone (C16H17BrClN3O3)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O

InChI

InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1

InChIKey

LVASCWIMLIKXLA-CABCVRRESA-N

Compound name

7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

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]+	414.02148	181.8
[M+Na]+	436.00342	192.5
[M-H]-	412.00692	185.0
[M+NH4]+	431.04802	193.0
[M+K]+	451.97736	178.0
[M+H-H2O]+	396.01146	179.8
[M+HCOO]-	458.01240	187.5
[M+CH3COO]-	472.02805	213.7
[M+Na-2H]-	433.98887	184.3
[M]+	413.01365	198.9
[M]-	413.01475	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.02148

181.8

[M+Na]+

436.00342

192.5

[M-H]-

412.00692

185.0

[M+NH4]+

431.04802

193.0

[M+K]+

451.97736

178.0

[M+H-H2O]+

396.01146

179.8

[M+HCOO]-

458.01240

187.5

[M+CH3COO]-

472.02805

213.7

[M+Na-2H]-

433.98887

184.3

[M]+

413.01365

198.9

[M]-

413.01475

198.9

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

Halofuginone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe