CID 71237

Neridronic acid

Structural Information

Molecular Formula
C6H17NO7P2
SMILES
C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN
InChI
InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
PUUSSSIBPPTKTP-UHFFFAOYSA-N
Compound name
(6-amino-1-hydroxy-1-phosphonohexyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

107
References

20251
Patents

277.04803 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05531 167.2
[M+Na]+ 300.03725 170.8
[M-H]- 276.04075 157.6
[M+NH4]+ 295.08185 145.2
[M+K]+ 316.01119 169.6
[M+H-H2O]+ 260.04529 158.6
[M+HCOO]- 322.04623 165.8
[M+CH3COO]- 336.06188 188.4
[M+Na-2H]- 298.02270 169.0
[M]+ 277.04748 166.5
[M]- 277.04858 166.5
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