CID 58862

Mandelic acid, alpha-benzyl-, 2-(3-azabicyclo(3.2.2)non-3-yl)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C25H31NO3
SMILES
C1CC2CCC1CN(C2)CCOC(=O)C(CC3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C25H31NO3/c27-24(29-16-15-26-18-21-11-12-22(19-26)14-13-21)25(28,23-9-5-2-6-10-23)17-20-7-3-1-4-8-20/h1-10,21-22,28H,11-19H2
InChIKey
KRLIGVIZTDHKAV-UHFFFAOYSA-N
Compound name
2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl 2-hydroxy-2,3-diphenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.2304 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.23768 199.6
[M+Na]+ 416.21962 204.0
[M-H]- 392.22312 202.6
[M+NH4]+ 411.26422 212.1
[M+K]+ 432.19356 200.3
[M+H-H2O]+ 376.22766 198.3
[M+HCOO]- 438.22860 206.0
[M+CH3COO]- 452.24425 205.1
[M+Na-2H]- 414.20507 206.1
[M]+ 393.22985 198.1
[M]- 393.23095 198.1
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.