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

literature stripe

Patent stripe

patents stripe