CID 6481642

5-(1-adamantyl)-2-phosphono-pentanoic acid

Structural Information

Molecular Formula
C15H25O5P
SMILES
C1C2CC3CC1CC(C2)(C3)CCCC(C(=O)O)P(=O)(O)O
InChI
InChI=1S/C15H25O5P/c16-14(17)13(21(18,19)20)2-1-3-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-13H,1-9H2,(H,16,17)(H2,18,19,20)
InChIKey
ISSILEXBRVBKLF-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-2-phosphonopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.14395 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.15123 181.9
[M+Na]+ 339.13317 180.7
[M-H]- 315.13667 170.9
[M+NH4]+ 334.17777 201.1
[M+K]+ 355.10711 178.3
[M+H-H2O]+ 299.14121 175.5
[M+HCOO]- 361.14215 185.7
[M+CH3COO]- 375.15780 207.2
[M+Na-2H]- 337.11862 186.6
[M]+ 316.14340 182.4
[M]- 316.14450 182.4
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

No patent data available for this compound.