CID 4961917

1397003-14-3

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 175.4
[M+Na]+ 350.17266 173.4
[M-H]- 326.17616 171.0
[M+NH4]+ 345.21726 194.1
[M+K]+ 366.14660 170.0
[M+H-H2O]+ 310.18070 167.6
[M+HCOO]- 372.18164 178.6
[M+CH3COO]- 386.19729 180.5
[M+Na-2H]- 348.15811 182.4
[M]+ 327.18289 173.5
[M]- 327.18399 173.5
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.