CID 170384

40488-01-5

Structural Information

Molecular Formula
C21H27NO2
SMILES
CCC(C(CC(C)N)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
InChI
InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3
InChIKey
FYQILXMAOLDNOY-UHFFFAOYSA-N
Compound name
(6-amino-4,4-diphenylheptan-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

6
Patents

325.2042 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21148 182.1
[M+Na]+ 348.19342 184.5
[M-H]- 324.19692 187.0
[M+NH4]+ 343.23802 194.8
[M+K]+ 364.16736 181.3
[M+H-H2O]+ 308.20146 173.8
[M+HCOO]- 370.20240 200.5
[M+CH3COO]- 384.21805 212.7
[M+Na-2H]- 346.17887 182.9
[M]+ 325.20365 181.6
[M]- 325.20475 181.6
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.