PubChemLite - Schembl11302796 (C20H32N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)N

InChI

InChI=1S/C20H32N6O4/c1-12(2)16(26-17(27)14(21)11-13-7-4-3-5-8-13)18(28)25-15(19(29)30)9-6-10-24-20(22)23/h3-5,7-8,12,14-16H,6,9-11,21H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)(H4,22,23,24)

InChIKey

GLUYKHMBGKQBHE-UHFFFAOYSA-N

Compound name

2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

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]+	421.25578	204.7
[M+Na]+	443.23772	201.2
[M-H]-	419.24122	205.1
[M+NH4]+	438.28232	210.9
[M+K]+	459.21166	202.3
[M+H-H2O]+	403.24576	194.8
[M+HCOO]-	465.24670	223.4
[M+CH3COO]-	479.26235	245.0
[M+Na-2H]-	441.22317	197.1
[M]+	420.24795	198.6
[M]-	420.24905	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.25578

204.7

[M+Na]+

443.23772

201.2

[M-H]-

419.24122

205.1

[M+NH4]+

438.28232

210.9

[M+K]+

459.21166

202.3

[M+H-H2O]+

403.24576

194.8

[M+HCOO]-

465.24670

223.4

[M+CH3COO]-

479.26235

245.0

[M+Na-2H]-

441.22317

197.1

[M]+

420.24795

198.6

[M]-

420.24905

198.6

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

Schembl11302796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe