CID 383693

Nsc672113

Structural Information

Molecular Formula
C14H24NO5P
SMILES
C1C=CC=CC1CCP(=O)(CCOCCC(C(=O)O)N)O
InChI
InChI=1S/C14H24NO5P/c15-13(14(16)17)6-8-20-9-11-21(18,19)10-7-12-4-2-1-3-5-12/h1-4,12-13H,5-11,15H2,(H,16,17)(H,18,19)
InChIKey
XLTOGZRGMIGCDJ-UHFFFAOYSA-N
Compound name
2-amino-4-[2-[2-cyclohexa-2,4-dien-1-ylethyl(hydroxy)phosphoryl]ethoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.13922 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.14650 177.3
[M+Na]+ 340.12844 179.0
[M-H]- 316.13194 174.9
[M+NH4]+ 335.17304 189.5
[M+K]+ 356.10238 177.1
[M+H-H2O]+ 300.13648 168.1
[M+HCOO]- 362.13742 198.9
[M+CH3COO]- 376.15307 203.9
[M+Na-2H]- 338.11389 175.1
[M]+ 317.13867 177.2
[M]- 317.13977 177.2
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.