CID 4961917

2-(adamantan-1-ylformamido)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C20H25NO3
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NC(CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C20H25NO3/c22-18(23)17(9-13-4-2-1-3-5-13)21-19(24)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,14-17H,6-12H2,(H,21,24)(H,22,23)
InChIKey
CPOZZGCEUIQCFV-UHFFFAOYSA-N
Compound name
2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18344 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 174.8
[M+Na]+ 350.17266 182.2
[M+NH4]+ 345.21726 185.5
[M+K]+ 366.14660 173.8
[M-H]- 326.17616 173.6
[M+Na-2H]- 348.15811 172.3
[M]+ 327.18289 175.3
[M]- 327.18399 175.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.