PubChemLite - Pglu-his-pro-amphetamine (C25H32N6O4)

Structural Information

Molecular Formula

SMILES

CC(CC1=CC=CC=C1)N2CCC[C@H]2C(=O)NC(=O)[C@H](CC3C=NC=N3)NC(=O)[C@@H]4CCC(=O)N4

InChI

InChI=1S/C25H32N6O4/c1-16(12-17-6-3-2-4-7-17)31-11-5-8-21(31)25(35)30-24(34)20(13-18-14-26-15-27-18)29-23(33)19-9-10-22(32)28-19/h2-4,6-7,14-16,18-21H,5,8-13H2,1H3,(H,28,32)(H,29,33)(H,30,34,35)/t16?,18?,19-,20-,21-/m0/s1

InChIKey

CFSHATGJDXBCPQ-JBWPXCNYSA-N

Compound name

(2S)-N-[(2S)-3-(4H-imidazol-4-yl)-1-oxo-1-[[(2S)-1-(1-phenylpropan-2-yl)pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-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]+	481.25578	209.7
[M+Na]+	503.23772	207.3
[M-H]-	479.24122	216.3
[M+NH4]+	498.28232	214.2
[M+K]+	519.21166	204.9
[M+H-H2O]+	463.24576	198.9
[M+HCOO]-	525.24670	221.9
[M+CH3COO]-	539.26235	236.6
[M+Na-2H]-	501.22317	200.6
[M]+	480.24795	204.1
[M]-	480.24905	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.25578

209.7

[M+Na]+

503.23772

207.3

[M-H]-

479.24122

216.3

[M+NH4]+

498.28232

214.2

[M+K]+

519.21166

204.9

[M+H-H2O]+

463.24576

198.9

[M+HCOO]-

525.24670

221.9

[M+CH3COO]-

539.26235

236.6

[M+Na-2H]-

501.22317

200.6

[M]+

480.24795

204.1

[M]-

480.24905

204.1

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

Pglu-his-pro-amphetamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe