CID 23582776

Ggstop

Structural Information

Molecular Formula
C13H18NO7P
SMILES
COP(=O)(CCC(C(=O)O)N)OC1=CC=CC(=C1)CC(=O)O
InChI
InChI=1S/C13H18NO7P/c1-20-22(19,6-5-11(14)13(17)18)21-10-4-2-3-9(7-10)8-12(15)16/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18)
InChIKey
NTFPDEDRMYYPAC-UHFFFAOYSA-N
Compound name
2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

184
Patents

331.0821 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08938 173.3
[M+Na]+ 354.07132 177.0
[M-H]- 330.07482 172.0
[M+NH4]+ 349.11592 185.0
[M+K]+ 370.04526 176.7
[M+H-H2O]+ 314.07936 164.2
[M+HCOO]- 376.08030 196.3
[M+CH3COO]- 390.09595 206.4
[M+Na-2H]- 352.05677 171.4
[M]+ 331.08155 176.2
[M]- 331.08265 176.2
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