CID 131875212

1807973-92-7

Structural Information

Molecular Formula
C21H35NO3
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COC(=O)C)N
InChI
InChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(22,16-23)17-25-18(2)24/h10-13,23H,3-9,14-17,22H2,1-2H3
InChIKey
AAKYGVHJYMMHLU-UHFFFAOYSA-N
Compound name
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2617 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.268976 192.0
[M+Na]+ 372.250918 194.1
[M-H]- 348.254424 191.9
[M+NH4]+ 367.295523 203.9
[M+K]+ 388.224858 190.1
[M+H-H2O]+ 332.258960 184.3
[M+HCOO]- 394.259901 209.6
[M+CH3COO]- 408.275551 216.1
[M+Na-2H]- 370.236366 191.4
[M]+ 349.26115142 195.3
[M]- 349.26224858 195.3
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.