PubChemLite - Apc-366 (C22H28N6O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(=O)N

InChI

InChI=1S/C22H28N6O4/c23-19(30)17-8-4-12-28(17)21(32)16(7-3-11-26-22(24)25)27-20(31)15-10-9-13-5-1-2-6-14(13)18(15)29/h1-2,5-6,9-10,16-17,29H,3-4,7-8,11-12H2,(H2,23,30)(H,27,31)(H4,24,25,26)/t16-,17-/m0/s1

InChIKey

SKYWIMYOGAWOMB-IRXDYDNUSA-N

Compound name

(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(1-hydroxynaphthalene-2-carbonyl)amino]pentanoyl]pyrrolidine-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]+	441.22448	202.7
[M+Na]+	463.20642	204.8
[M+NH4]+	458.25102	204.7
[M+K]+	479.18036	205.4
[M-H]-	439.20992	204.1
[M+Na-2H]-	461.19187	202.5
[M]+	440.21665	202.1
[M]-	440.21775	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.22448

202.7

[M+Na]+

463.20642

204.8

[M+NH4]+

458.25102

204.7

[M+K]+

479.18036

205.4

[M-H]-

439.20992

204.1

[M+Na-2H]-

461.19187

202.5

[M]+

440.21665

202.1

[M]-

440.21775

202.1

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

Apc-366

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe