CID 2456580

3-[(1-adamantylcarbonyl)amino]propanoic acid

Structural Information

Molecular Formula
C14H21NO3
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NCCC(=O)O
InChI
InChI=1S/C14H21NO3/c16-12(17)1-2-15-13(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,15,18)(H,16,17)
InChIKey
UARMCZINRRNOQP-UHFFFAOYSA-N
Compound name
3-(adamantane-1-carbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

251.15215 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15943 156.7
[M+Na]+ 274.14137 162.7
[M+NH4]+ 269.18597 167.3
[M+K]+ 290.11531 155.3
[M-H]- 250.14487 153.1
[M+Na-2H]- 272.12682 151.9
[M]+ 251.15160 156.2
[M]- 251.15270 156.2
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