CID 46829304

Palao

Structural Information

Molecular Formula
C9H17N2O7P
SMILES
CC(=O)N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O
InChI
InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/t7-/m0/s1
InChIKey
KUGZSRGMHASJIM-ZETCQYMHSA-N
Compound name
(2S)-2-acetamido-5-[(2-phosphonoacetyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

296.07733 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08461 164.9
[M+Na]+ 319.06655 167.2
[M-H]- 295.07005 159.4
[M+NH4]+ 314.11115 174.0
[M+K]+ 335.04049 167.7
[M+H-H2O]+ 279.07459 156.9
[M+HCOO]- 341.07553 177.7
[M+CH3COO]- 355.09118 199.8
[M+Na-2H]- 317.05200 162.8
[M]+ 296.07678 165.2
[M]- 296.07788 165.2
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