CID 446475

Chebi:57304

Structural Information

Molecular Formula
C9H18N4O4
SMILES
C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N
InChI
InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1
InChIKey
OHWCFZJEIHZWMN-LURJTMIESA-N
Compound name
(2S)-2-(2-carboxyethylamino)-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

163
References

137
Patents

246.13281 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14009 157.0
[M+Na]+ 269.12203 158.4
[M+NH4]+ 264.16663 159.3
[M+K]+ 285.09597 158.4
[M-H]- 245.12553 153.6
[M+Na-2H]- 267.10748 154.7
[M]+ 246.13226 155.0
[M]- 246.13336 155.0
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

patents stripe