PubChemLite - Chebi:61626 (C17H31N5O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/t9-,10+,11-,12+/m0/s1

InChIKey

XJIDMERGIYRDKC-WHOHXGKFSA-N

Compound name

(2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic 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]+	418.22963	196.5
[M+Na]+	440.21157	210.7
[M-H]-	416.21507	209.9
[M+NH4]+	435.25617	201.2
[M+K]+	456.18551	201.8
[M+H-H2O]+	400.21961	195.2
[M+HCOO]-	462.22055	181.2
[M+CH3COO]-	476.23620	238.4
[M+Na-2H]-	438.19702	190.6
[M]+	417.22180	182.1
[M]-	417.22290	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.22963

196.5

[M+Na]+

440.21157

210.7

[M-H]-

416.21507

209.9

[M+NH4]+

435.25617

201.2

[M+K]+

456.18551

201.8

[M+H-H2O]+

400.21961

195.2

[M+HCOO]-

462.22055

181.2

[M+CH3COO]-

476.23620

238.4

[M+Na-2H]-

438.19702

190.6

[M]+

417.22180

182.1

[M]-

417.22290

182.1

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

Chebi:61626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe