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]+ 326.211476 182.1
[M+Na]+ 348.193418 184.5
[M-H]- 324.196924 187.0
[M+NH4]+ 343.238023 194.8
[M+K]+ 364.167358 181.3
[M+H-H2O]+ 308.201460 173.8
[M+HCOO]- 370.202401 200.5
[M+CH3COO]- 384.218051 212.7
[M+Na-2H]- 346.178866 182.9
[M]+ 325.20365142 181.6
[M]- 325.20474858 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

literature stripe

Patent stripe

patents stripe