PubChemLite - Npt200-11 (C28H39N5O3)

Structural Information

Molecular Formula

SMILES

CCCCC1C(=O)N(CC2N1C(=O)CCN2C(=O)CCC3=CNC4=CC=CC=C43)CC5CCNCC5

InChI

InChI=1S/C28H39N5O3/c1-2-3-8-24-28(36)31(18-20-11-14-29-15-12-20)19-25-32(16-13-27(35)33(24)25)26(34)10-9-21-17-30-23-7-5-4-6-22(21)23/h4-7,17,20,24-25,29-30H,2-3,8-16,18-19H2,1H3

InChIKey

KDAJSQJISXIJTN-UHFFFAOYSA-N

Compound name

6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-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]+	494.31258	226.9
[M+Na]+	516.29452	228.1
[M-H]-	492.29802	226.5
[M+NH4]+	511.33912	228.3
[M+K]+	532.26846	219.0
[M+H-H2O]+	476.30256	213.5
[M+HCOO]-	538.30350	227.6
[M+CH3COO]-	552.31915	228.5
[M+Na-2H]-	514.27997	219.3
[M]+	493.30475	218.7
[M]-	493.30585	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.31258

226.9

[M+Na]+

516.29452

228.1

[M-H]-

492.29802

226.5

[M+NH4]+

511.33912

228.3

[M+K]+

532.26846

219.0

[M+H-H2O]+

476.30256

213.5

[M+HCOO]-

538.30350

227.6

[M+CH3COO]-

552.31915

228.5

[M+Na-2H]-

514.27997

219.3

[M]+

493.30475

218.7

[M]-

493.30585

218.7

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

Npt200-11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe