CID 72363

Lysyllysyllysine

Structural Information

Molecular Formula
C18H38N6O4
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

compound 2d structure
2
Annotation Hits

2
References

19981
Patents

402.29544 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.30272 200.3
[M+Na]+ 425.28466 230.7
[M+NH4]+ 420.32926 218.3
[M+K]+ 441.25860 222.8
[M-H]- 401.28816 222.8
[M+Na-2H]- 423.27011 193.8
[M]+ 402.29489 217.8
[M]- 402.29599 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe