CID 2835966

Adamantan-1-yl-benzoylamino-acetic acid

Structural Information

Molecular Formula
C19H23NO3
SMILES
C1C2CC3CC1CC(C2)(C3)C(C(=O)O)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H23NO3/c21-17(15-4-2-1-3-5-15)20-16(18(22)23)19-9-12-6-13(10-19)8-14(7-12)11-19/h1-5,12-14,16H,6-11H2,(H,20,21)(H,22,23)
InChIKey
UAJACJNUWFYSDF-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-2-benzamidoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

313.1678 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 170.9
[M+Na]+ 336.157018 169.4
[M-H]- 312.160524 166.7
[M+NH4]+ 331.201623 190.3
[M+K]+ 352.130958 166.2
[M+H-H2O]+ 296.165060 163.4
[M+HCOO]- 358.166001 174.5
[M+CH3COO]- 372.181651 176.5
[M+Na-2H]- 334.142466 178.5
[M]+ 313.16725142 168.7
[M]- 313.16834858 168.7
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