CID 57011

Benactizina n. 52

Structural Information

Molecular Formula
C26H27NO3
SMILES
C1CCN(C1)CC(C2=CC=CC=C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C26H27NO3/c28-25(26(29,22-14-6-2-7-15-22)23-16-8-3-9-17-23)30-24(20-27-18-10-11-19-27)21-12-4-1-5-13-21/h1-9,12-17,24,29H,10-11,18-20H2
InChIKey
HGKCOBGTRGNKPI-UHFFFAOYSA-N
Compound name
(1-phenyl-2-pyrrolidin-1-ylethyl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1991 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20638 197.5
[M+Na]+ 424.18832 198.2
[M-H]- 400.19182 205.8
[M+NH4]+ 419.23292 205.9
[M+K]+ 440.16226 193.1
[M+H-H2O]+ 384.19636 186.8
[M+HCOO]- 446.19730 212.4
[M+CH3COO]- 460.21295 217.1
[M+Na-2H]- 422.17377 197.4
[M]+ 401.19855 193.4
[M]- 401.19965 193.4
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.