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

7
Annotation Hits: 3055
References: 69212
Patents: 235.00107 Da
Monoisotopic Mass: -6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	236.00835	148.3
[M+Na]+	257.99029	150.1
[M+NH4]+	253.03489	149.1
[M+K]+	273.96423	153.5
[M-H]-	233.99379	139.5
[M+Na-2H]-	255.97574	144.6
[M]+	235.00052	145.0
[M]-	235.00162	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe