CID 4674

Pamidronic acid

Structural Information

Molecular Formula
C3H11NO7P2
SMILES
C(CN)C(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
InChIKey
WRUUGTRCQOWXEG-UHFFFAOYSA-N
Compound name
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3061
References

76482
Patents

235.00107 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.008346 153.4
[M+Na]+ 257.990288 158.2
[M-H]- 233.993794 144.2
[M+NH4]+ 253.034893 167.4
[M+K]+ 273.964228 157.6
[M+H-H2O]+ 217.998330 145.3
[M+HCOO]- 279.999271 177.7
[M+CH3COO]- 294.014921 179.4
[M+Na-2H]- 255.975736 156.5
[M]+ 235.00052142 151.5
[M]- 235.00161858 151.5
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