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]+ 328.190716 175.4
[M+Na]+ 350.172658 173.4
[M-H]- 326.176164 171.0
[M+NH4]+ 345.217263 194.1
[M+K]+ 366.146598 170.0
[M+H-H2O]+ 310.180700 167.6
[M+HCOO]- 372.181641 178.6
[M+CH3COO]- 386.197291 180.5
[M+Na-2H]- 348.158106 182.4
[M]+ 327.18289142 173.5
[M]- 327.18398858 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.