PubChemLite - Kyotorphin (C15H23N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O

InChI

InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1

InChIKey

JXNRXNCCROJZFB-RYUDHWBXSA-N

Compound name

(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]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]+	338.18230	180.2
[M+Na]+	360.16424	181.7
[M+NH4]+	355.20884	181.9
[M+K]+	376.13818	181.6
[M-H]-	336.16774	179.4
[M+Na-2H]-	358.14969	179.4
[M]+	337.17447	178.9
[M]-	337.17557	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.18230

180.2

[M+Na]+

360.16424

181.7

[M+NH4]+

355.20884

181.9

[M+K]+

376.13818

181.6

[M-H]-

336.16774

179.4

[M+Na-2H]-

358.14969

179.4

[M]+

337.17447

178.9

[M]-

337.17557

178.9

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

Kyotorphin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe