PubChemLite - Pyr-his-pro-betana (C26H28N6O4)

Structural Information

Molecular Formula

SMILES

C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)NC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C26H28N6O4/c33-23-10-9-20(30-23)24(34)31-21(13-19-14-27-15-28-19)26(36)32-11-3-6-22(32)25(35)29-18-8-7-16-4-1-2-5-17(16)12-18/h1-2,4-5,7-8,12,14-15,20-22H,3,6,9-11,13H2,(H,27,28)(H,29,35)(H,30,33)(H,31,34)

InChIKey

SFXFXCFKKPUNMP-UHFFFAOYSA-N

Compound name

N-[3-(1H-imidazol-5-yl)-1-[2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-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]+	489.22448	207.0
[M+Na]+	511.20642	207.0
[M-H]-	487.20992	214.0
[M+NH4]+	506.25102	211.7
[M+K]+	527.18036	202.5
[M+H-H2O]+	471.21446	196.9
[M+HCOO]-	533.21540	219.4
[M+CH3COO]-	547.23105	211.9
[M+Na-2H]-	509.19187	201.0
[M]+	488.21665	201.4
[M]-	488.21775	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.22448

207.0

[M+Na]+

511.20642

207.0

[M-H]-

487.20992

214.0

[M+NH4]+

506.25102

211.7

[M+K]+

527.18036

202.5

[M+H-H2O]+

471.21446

196.9

[M+HCOO]-

533.21540

219.4

[M+CH3COO]-

547.23105

211.9

[M+Na-2H]-

509.19187

201.0

[M]+

488.21665

201.4

[M]-

488.21775

201.4

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

Pyr-his-pro-betana

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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