CID 5277462

Chembl54888

Structural Information

Molecular Formula
C13H23NO6P2
SMILES
CCCCCCC1=CC=C(C=C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C13H23NO6P2/c1-2-3-4-5-6-11-7-9-12(10-8-11)14-13(21(15,16)17)22(18,19)20/h7-10,13-14H,2-6H2,1H3,(H2,15,16,17)(H2,18,19,20)
InChIKey
VZUARTNOEPMXJJ-UHFFFAOYSA-N
Compound name
[(4-hexylanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

351.10007 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10735 186.5
[M+Na]+ 374.08929 189.1
[M-H]- 350.09279 181.6
[M+NH4]+ 369.13389 196.9
[M+K]+ 390.06323 186.8
[M+H-H2O]+ 334.09733 175.7
[M+HCOO]- 396.09827 211.7
[M+CH3COO]- 410.11392 206.9
[M+Na-2H]- 372.07474 185.1
[M]+ 351.09952 187.4
[M]- 351.10062 187.4
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

No patent data available for this compound.