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]+ 350.26898 192.0
[M+Na]+ 372.25092 194.1
[M-H]- 348.25442 191.9
[M+NH4]+ 367.29552 203.9
[M+K]+ 388.22486 190.1
[M+H-H2O]+ 332.25896 184.3
[M+HCOO]- 394.25990 209.6
[M+CH3COO]- 408.27555 216.1
[M+Na-2H]- 370.23637 191.4
[M]+ 349.26115 195.3
[M]- 349.26225 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.