Schembl24400208 (C21H28F3N3O2)

Structural Information

Molecular Formula

SMILES

CCC(C)CN1CC2N(CCC(=O)N2[C@H](C1=O)C)CC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H28F3N3O2/c1-4-14(2)11-26-13-18-25(10-9-19(28)27(18)15(3)20(26)29)12-16-5-7-17(8-6-16)21(22,23)24/h5-8,14-15,18H,4,9-13H2,1-3H3/t14?,15-,18?/m0/s1

InChIKey

DWLDFDZUDSQLPP-CSLYMUCUSA-N

Compound name

(6S)-6-methyl-8-(2-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-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]+	412.220626	204.0
[M+Na]+	434.202568	209.9
[M-H]-	410.206074	202.2
[M+NH4]+	429.247173	211.5
[M+K]+	450.176508	203.6
[M+H-H2O]+	394.210610	191.1
[M+HCOO]-	456.211551	209.0
[M+CH3COO]-	470.227201	228.8
[M+Na-2H]-	432.188016	199.8
[M]+	411.21280142	197.7
[M]-	411.21389858	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.220626

204.0

[M+Na]+

434.202568

209.9

[M-H]-

410.206074

202.2

[M+NH4]+

429.247173

211.5

[M+K]+

450.176508

203.6

[M+H-H2O]+

394.210610

191.1

[M+HCOO]-

456.211551

209.0

[M+CH3COO]-

470.227201

228.8

[M+Na-2H]-

432.188016

199.8

[M]+

411.21280142

197.7

[M]-

411.21389858

197.7

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

Schembl24400208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe