PubChemLite - 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]+	412.22063	204.0
[M+Na]+	434.20257	209.9
[M-H]-	410.20607	202.2
[M+NH4]+	429.24717	211.5
[M+K]+	450.17651	203.6
[M+H-H2O]+	394.21061	191.1
[M+HCOO]-	456.21155	209.0
[M+CH3COO]-	470.22720	228.8
[M+Na-2H]-	432.18802	199.8
[M]+	411.21280	197.7
[M]-	411.21390	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.22063

204.0

[M+Na]+

434.20257

209.9

[M-H]-

410.20607

202.2

[M+NH4]+

429.24717

211.5

[M+K]+

450.17651

203.6

[M+H-H2O]+

394.21061

191.1

[M+HCOO]-

456.21155

209.0

[M+CH3COO]-

470.22720

228.8

[M+Na-2H]-

432.18802

199.8

[M]+

411.21280

197.7

[M]-

411.21390

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

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