PubChemLite - 5-oxoprolylhistidylprolinamide (C16H22N6O4)

Structural Information

Molecular Formula

SMILES

C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N

InChI

InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)

InChIKey

XNSAINXGIQZQOO-UHFFFAOYSA-N

Compound name

N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-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]+	363.17754	182.1
[M+Na]+	385.15948	182.6
[M-H]-	361.16298	184.3
[M+NH4]+	380.20408	191.0
[M+K]+	401.13342	180.6
[M+H-H2O]+	345.16752	172.6
[M+HCOO]-	407.16846	194.8
[M+CH3COO]-	421.18411	212.1
[M+Na-2H]-	383.14493	174.5
[M]+	362.16971	173.7
[M]-	362.17081	173.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.17754

182.1

[M+Na]+

385.15948

182.6

[M-H]-

361.16298

184.3

[M+NH4]+

380.20408

191.0

[M+K]+

401.13342

180.6

[M+H-H2O]+

345.16752

172.6

[M+HCOO]-

407.16846

194.8

[M+CH3COO]-

421.18411

212.1

[M+Na-2H]-

383.14493

174.5

[M]+

362.16971

173.7

[M]-

362.17081

173.7

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

5-oxoprolylhistidylprolinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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