CID 5277502

Chembl199254

Structural Information

Molecular Formula
C11H19NO7P2
SMILES
CN(C)CC1=CC=CC(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C11H19NO7P2/c1-12(2)8-10-5-3-4-9(6-10)7-11(13,20(14,15)16)21(17,18)19/h3-6,13H,7-8H2,1-2H3,(H2,14,15,16)(H2,17,18,19)
InChIKey
BXKVPYZFERQXNF-UHFFFAOYSA-N
Compound name
[2-[3-[(dimethylamino)methyl]phenyl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

339.0637 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07098 178.7
[M+Na]+ 362.05292 182.2
[M-H]- 338.05642 174.5
[M+NH4]+ 357.09752 189.6
[M+K]+ 378.02686 181.9
[M+H-H2O]+ 322.06096 168.9
[M+HCOO]- 384.06190 203.2
[M+CH3COO]- 398.07755 203.8
[M+Na-2H]- 360.03837 180.6
[M]+ 339.06315 179.7
[M]- 339.06425 179.7
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.