PubChemLite - Tetrapeptide-5 (C18H26N8O6)

Structural Information

Molecular Formula

SMILES

C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)CCN

InChI

InChI=1S/C18H26N8O6/c19-2-1-15(28)24-12(3-10-5-20-8-22-10)16(29)26-14(7-27)17(30)25-13(18(31)32)4-11-6-21-9-23-11/h5-6,8-9,12-14,27H,1-4,7,19H2,(H,20,22)(H,21,23)(H,24,28)(H,25,30)(H,26,29)(H,31,32)/t12-,13-,14-/m0/s1

InChIKey

QTEWJFPLRGWOOU-IHRRRGAJSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic 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]+	451.20482	194.7
[M+Na]+	473.18676	192.3
[M-H]-	449.19026	192.2
[M+NH4]+	468.23136	196.3
[M+K]+	489.16070	192.0
[M+H-H2O]+	433.19480	184.1
[M+HCOO]-	495.19574	208.6
[M+CH3COO]-	509.21139	231.1
[M+Na-2H]-	471.17221	191.5
[M]+	450.19699	190.3
[M]-	450.19809	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.20482

194.7

[M+Na]+

473.18676

192.3

[M-H]-

449.19026

192.2

[M+NH4]+

468.23136

196.3

[M+K]+

489.16070

192.0

[M+H-H2O]+

433.19480

184.1

[M+HCOO]-

495.19574

208.6

[M+CH3COO]-

509.21139

231.1

[M+Na-2H]-

471.17221

191.5

[M]+

450.19699

190.3

[M]-

450.19809

190.3

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

Tetrapeptide-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe