CID 3050693

66928-83-4

Structural Information

Molecular Formula
C22H27NO3
SMILES
CN1CCCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C22H27NO3/c1-23-16-10-4-9-15-20(23)17-26-21(24)22(25,18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,20,25H,4,9-10,15-17H2,1H3
InChIKey
WDKWTDOLPMRMMC-UHFFFAOYSA-N
Compound name
(1-methylazepan-2-yl)methyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1991 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.20638 184.8
[M+Na]+ 376.18832 185.7
[M-H]- 352.19182 191.2
[M+NH4]+ 371.23292 193.9
[M+K]+ 392.16226 186.3
[M+H-H2O]+ 336.19636 176.3
[M+HCOO]- 398.19730 198.6
[M+CH3COO]- 412.21295 210.1
[M+Na-2H]- 374.17377 186.4
[M]+ 353.19855 178.2
[M]- 353.19965 178.2
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.