CID 10521783

249289-10-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

60
Patents

349.2617 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.26898 191.1
[M+Na]+ 372.25092 198.5
[M+NH4]+ 367.29552 195.6
[M+K]+ 388.22486 192.3
[M-H]- 348.25442 190.5
[M+Na-2H]- 370.23637 193.0
[M]+ 349.26115 191.6
[M]- 349.26225 191.6
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