CID 460423

Ornithinamide urea deriv.

Structural Information

Molecular Formula
C16H24N4O3
SMILES
CC(=O)N[C@@H](CCCNC(=O)NC)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C16H24N4O3/c1-12(21)20-14(9-6-10-18-16(23)17-2)15(22)19-11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,19,22)(H,20,21)(H2,17,18,23)/t14-/m0/s1
InChIKey
XEXVTTSSGLUEMU-AWEZNQCLSA-N
Compound name
(2S)-2-acetamido-N-benzyl-5-(methylcarbamoylamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.18484 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19212 178.4
[M+Na]+ 343.17406 179.1
[M-H]- 319.17756 180.8
[M+NH4]+ 338.21866 190.7
[M+K]+ 359.14800 177.9
[M+H-H2O]+ 303.18210 169.5
[M+HCOO]- 365.18304 201.9
[M+CH3COO]- 379.19869 217.4
[M+Na-2H]- 341.15951 179.3
[M]+ 320.18429 177.0
[M]- 320.18539 177.0
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

No patent data available for this compound.