PubChemLite - Abt-384 (C25H34F3N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)N)N4CCN(CC4)C5=NC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)

InChIKey

CLHMYBJIOZXCEX-UHFFFAOYSA-N

Compound name

4-[[2-methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-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]+	494.27373	218.4
[M+Na]+	516.25567	216.0
[M-H]-	492.25917	209.3
[M+NH4]+	511.30027	226.7
[M+K]+	532.22961	211.7
[M+H-H2O]+	476.26371	205.2
[M+HCOO]-	538.26465	209.6
[M+CH3COO]-	552.28030	218.0
[M+Na-2H]-	514.24112	222.8
[M]+	493.26590	209.8
[M]-	493.26700	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.27373

218.4

[M+Na]+

516.25567

216.0

[M-H]-

492.25917

209.3

[M+NH4]+

511.30027

226.7

[M+K]+

532.22961

211.7

[M+H-H2O]+

476.26371

205.2

[M+HCOO]-

538.26465

209.6

[M+CH3COO]-

552.28030

218.0

[M+Na-2H]-

514.24112

222.8

[M]+

493.26590

209.8

[M]-

493.26700

209.8

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

Abt-384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe