CID 60852

Ibandronic acid

Structural Information

Molecular Formula
C9H23NO7P2
SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKey
MPBVHIBUJCELCL-UHFFFAOYSA-N
Compound name
[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1270
References

71385
Patents

319.09497 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.102246 168.4
[M+Na]+ 342.084188 170.8
[M-H]- 318.087694 169.0
[M+NH4]+ 337.128793 166.8
[M+K]+ 358.058128 162.3
[M+H-H2O]+ 302.092230 169.9
[M+HCOO]- 364.093171 181.6
[M+CH3COO]- 378.108821 200.7
[M+Na-2H]- 340.069636 179.9
[M]+ 319.09442142 163.3
[M]- 319.09551858 163.3
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