CID 64576

Benzilic acid, 1,3-diazaadamant-6-yl ester

Structural Information

Molecular Formula
C22H24N2O3
SMILES
C1C2CN3CC(C2OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)CN1C3
InChI
InChI=1S/C22H24N2O3/c25-21(27-20-16-11-23-13-17(20)14-24(12-16)15-23)22(26,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,16-17,20,26H,11-15H2
InChIKey
VFKSRNPUBDKBLL-UHFFFAOYSA-N
Compound name
1,3-diazatricyclo[3.3.1.13,7]decan-6-yl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.17868 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.185956 181.7
[M+Na]+ 387.167898 180.8
[M-H]- 363.171404 178.3
[M+NH4]+ 382.212503 194.5
[M+K]+ 403.141838 176.8
[M+H-H2O]+ 347.175940 171.0
[M+HCOO]- 409.176881 182.5
[M+CH3COO]- 423.192531 186.2
[M+Na-2H]- 385.153346 191.3
[M]+ 364.17813142 180.9
[M]- 364.17922858 180.9
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.