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: 5584
References: 49451
Patents: 249.01672 Da
Monoisotopic Mass: -6.5
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]+	250.02400	152.4
[M+Na]+	272.00594	154.0
[M+NH4]+	267.05054	153.0
[M+K]+	287.97988	157.2
[M-H]-	248.00944	143.5
[M+Na-2H]-	269.99139	148.4
[M]+	249.01617	149.0
[M]-	249.01727	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe