CID 447180

137361-05-8

Structural Information

Molecular Formula
C9H20N4O2
SMILES
CCCN=C(N)NCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1
InChIKey
AOMXURITGZJPKB-ZETCQYMHSA-N
Compound name
(2S)-2-amino-5-[(N'-propylcarbamimidoyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

73
References

77
Patents

216.15863 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.165906 152.6
[M+Na]+ 239.147848 155.0
[M-H]- 215.151354 151.3
[M+NH4]+ 234.192453 169.0
[M+K]+ 255.121788 154.7
[M+H-H2O]+ 199.155890 145.3
[M+HCOO]- 261.156831 176.0
[M+CH3COO]- 275.172481 198.9
[M+Na-2H]- 237.133296 152.9
[M]+ 216.15808142 148.9
[M]- 216.15917858 148.9
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