CID 2088

Alendronic acid

Structural Information

Molecular Formula
C4H13NO7P2
SMILES
C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
InChI
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
InChIKey
OGSPWJRAVKPPFI-UHFFFAOYSA-N
Compound name
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

5608
References

60233
Patents

249.01672 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02400 158.0
[M+Na]+ 272.00594 162.5
[M-H]- 248.00944 148.7
[M+NH4]+ 267.05054 137.8
[M+K]+ 287.97988 161.6
[M+H-H2O]+ 232.01398 149.7
[M+HCOO]- 294.01492 159.1
[M+CH3COO]- 308.03057 182.4
[M+Na-2H]- 269.99139 160.7
[M]+ 249.01617 156.5
[M]- 249.01727 156.5
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.