CID 18411385

Alanyllysyllysine

Structural Information

Molecular Formula
C15H31N5O4
SMILES
CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)N
InChI
InChI=1S/C15H31N5O4/c1-10(18)13(21)19-11(6-2-4-8-16)14(22)20-12(15(23)24)7-3-5-9-17/h10-12H,2-9,16-18H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKey
VCSABYLVNWQYQE-UHFFFAOYSA-N
Compound name
6-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29514
Patents

345.2376 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.24488 186.6
[M+Na]+ 368.22682 184.7
[M-H]- 344.23032 182.5
[M+NH4]+ 363.27142 193.7
[M+K]+ 384.20076 185.0
[M+H-H2O]+ 328.23486 177.8
[M+HCOO]- 390.23580 204.6
[M+CH3COO]- 404.25145 226.3
[M+Na-2H]- 366.21227 179.4
[M]+ 345.23705 181.6
[M]- 345.23815 181.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe