CID 126961039

Delta-n-(phosphonacetyl)-l-ornithine

Structural Information

Molecular Formula
C7H16N3O6P
SMILES
C([C@@H](C(=O)O)N)C(CN)NC(=O)CP(=O)(O)O
InChI
InChI=1S/C7H16N3O6P/c8-2-4(1-5(9)7(12)13)10-6(11)3-17(14,15)16/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)(H2,14,15,16)/t4?,5-/m0/s1
InChIKey
AZQDWDSZJWLIQL-AKGZTFGVSA-N
Compound name
(2S)-2,5-diamino-4-[(2-phosphonoacetyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.07767 Da
Monoisotopic Mass

-8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08495 158.9
[M+Na]+ 292.06689 160.8
[M-H]- 268.07039 152.5
[M+NH4]+ 287.11149 171.3
[M+K]+ 308.04083 161.3
[M+H-H2O]+ 252.07493 150.6
[M+HCOO]- 314.07587 180.9
[M+CH3COO]- 328.09152 197.9
[M+Na-2H]- 290.05234 155.4
[M]+ 269.07712 154.7
[M]- 269.07822 154.7
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

No patent data available for this compound.