PubChemLite - Aldumastat (C20H24F2N4O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C2=CC(=CC(=C2)F)F)C(=O)CC[C@@]3(C(=O)NC(=O)N3)C4CC4

InChI

InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1

InChIKey

CMLVKUWQFZQPPS-YUNKPMOVSA-N

Compound name

(5S)-5-cyclopropyl-5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione

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]+	407.18892	200.8
[M+Na]+	429.17086	208.4
[M-H]-	405.17436	203.0
[M+NH4]+	424.21546	203.7
[M+K]+	445.14480	200.0
[M+H-H2O]+	389.17890	190.0
[M+HCOO]-	451.17984	208.1
[M+CH3COO]-	465.19549	220.3
[M+Na-2H]-	427.15631	194.1
[M]+	406.18109	195.1
[M]-	406.18219	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.18892

200.8

[M+Na]+

429.17086

208.4

[M-H]-

405.17436

203.0

[M+NH4]+

424.21546

203.7

[M+K]+

445.14480

200.0

[M+H-H2O]+

389.17890

190.0

[M+HCOO]-

451.17984

208.1

[M+CH3COO]-

465.19549

220.3

[M+Na-2H]-

427.15631

194.1

[M]+

406.18109

195.1

[M]-

406.18219

195.1

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

Aldumastat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe