PubChemLite - L-lys-d-lys-l-asn (C16H32N6O5)

Structural Information

Molecular Formula

SMILES

C(CCN)C[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)O)N

InChI

InChI=1S/C16H32N6O5/c17-7-3-1-5-10(19)14(24)21-11(6-2-4-8-18)15(25)22-12(16(26)27)9-13(20)23/h10-12H,1-9,17-19H2,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t10-,11+,12-/m0/s1

InChIKey

RIJCHEVHFWMDKD-TUAOUCFPSA-N

Compound name

(2S)-4-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-oxobutanoic 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]+	389.25068	193.6
[M+Na]+	411.23262	190.4
[M-H]-	387.23612	204.0
[M+NH4]+	406.27722	192.4
[M+K]+	427.20656	191.6
[M+H-H2O]+	371.24066	184.1
[M+HCOO]-	433.24160	180.2
[M+CH3COO]-	447.25725	237.1
[M+Na-2H]-	409.21807	184.6
[M]+	388.24285	175.4
[M]-	388.24395	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.25068

193.6

[M+Na]+

411.23262

190.4

[M-H]-

387.23612

204.0

[M+NH4]+

406.27722

192.4

[M+K]+

427.20656

191.6

[M+H-H2O]+

371.24066

184.1

[M+HCOO]-

433.24160

180.2

[M+CH3COO]-

447.25725

237.1

[M+Na-2H]-

409.21807

184.6

[M]+

388.24285

175.4

[M]-

388.24395

175.4

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

L-lys-d-lys-l-asn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe