PubChemLite - Apgw-amide (C21H28N6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CCCC1C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)N

InChI

InChI=1S/C21H28N6O4/c1-12(22)21(31)27-8-4-7-17(27)20(30)25-11-18(28)26-16(19(23)29)9-13-10-24-15-6-3-2-5-14(13)15/h2-3,5-6,10,12,16-17,24H,4,7-9,11,22H2,1H3,(H2,23,29)(H,25,30)(H,26,28)/t12-,16-,17?/m0/s1

InChIKey

UIBASYXNWHWBOR-UBZWXBNLSA-N

Compound name

N-[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-aminopropanoyl]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]+	429.22448	198.1
[M+Na]+	451.20642	199.5
[M+NH4]+	446.25102	199.5
[M+K]+	467.18036	203.3
[M-H]-	427.20992	197.5
[M+Na-2H]-	449.19187	197.4
[M]+	428.21665	196.9
[M]-	428.21775	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.22448

198.1

[M+Na]+

451.20642

199.5

[M+NH4]+

446.25102

199.5

[M+K]+

467.18036

203.3

[M-H]-

427.20992

197.5

[M+Na-2H]-

449.19187

197.4

[M]+

428.21665

196.9

[M]-

428.21775

196.9

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

Apgw-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe