PubChemLite - Lysyllysyllysine (C18H38N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H38N6O4/c19-10-4-1-7-13(22)16(25)23-14(8-2-5-11-20)17(26)24-15(18(27)28)9-3-6-12-21/h13-15H,1-12,19-22H2,(H,23,25)(H,24,26)(H,27,28)/t13-,14-,15-/m0/s1

InChIKey

WBSCNDJQPKSPII-KKUMJFAQSA-N

Compound name

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoic 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]+	403.30272	199.6
[M+Na]+	425.28466	195.7
[M-H]-	401.28816	212.6
[M+NH4]+	420.32926	201.7
[M+K]+	441.25860	195.8
[M+H-H2O]+	385.29270	189.8
[M+HCOO]-	447.29364	192.6
[M+CH3COO]-	461.30929	240.2
[M+Na-2H]-	423.27011	190.8
[M]+	402.29489	186.9
[M]-	402.29599	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.30272

199.6

[M+Na]+

425.28466

195.7

[M-H]-

401.28816

212.6

[M+NH4]+

420.32926

201.7

[M+K]+

441.25860

195.8

[M+H-H2O]+

385.29270

189.8

[M+HCOO]-

447.29364

192.6

[M+CH3COO]-

461.30929

240.2

[M+Na-2H]-

423.27011

190.8

[M]+

402.29489

186.9

[M]-

402.29599

186.9

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

Lysyllysyllysine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe