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
9
Annotation Hits

5608
References

60950
Patents

249.01672 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.023996 158.0
[M+Na]+ 272.005938 162.5
[M-H]- 248.009444 148.7
[M+NH4]+ 267.050543 137.8
[M+K]+ 287.979878 161.6
[M+H-H2O]+ 232.013980 149.7
[M+HCOO]- 294.014921 159.1
[M+CH3COO]- 308.030571 182.4
[M+Na-2H]- 269.991386 160.7
[M]+ 249.01617142 156.5
[M]- 249.01726858 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

literature stripe

Patent stripe

patents stripe