PubChemLite - Ea-230 (C15H27N5O6)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O)N

InChI

InChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-11(22)6-18-14(24)9(4-5-10(17)21)19-13(23)8(3)16/h7-9,12H,4-6,16H2,1-3H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t8-,9-,12-/m0/s1

InChIKey

DXRXYJYFADHAPA-AUTRQRHGSA-N

Compound name

(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic 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]+	374.20342	190.5
[M+Na]+	396.18536	205.6
[M-H]-	372.18886	203.7
[M+NH4]+	391.22996	195.9
[M+K]+	412.15930	191.3
[M+H-H2O]+	356.19340	182.1
[M+HCOO]-	418.19434	176.7
[M+CH3COO]-	432.20999	232.2
[M+Na-2H]-	394.17081	181.2
[M]+	373.19559	176.3
[M]-	373.19669	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.20342

190.5

[M+Na]+

396.18536

205.6

[M-H]-

372.18886

203.7

[M+NH4]+

391.22996

195.9

[M+K]+

412.15930

191.3

[M+H-H2O]+

356.19340

182.1

[M+HCOO]-

418.19434

176.7

[M+CH3COO]-

432.20999

232.2

[M+Na-2H]-

394.17081

181.2

[M]+

373.19559

176.3

[M]-

373.19669

176.3

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

Ea-230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe