CID 10521783

N-(1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl)acetamide

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 191.5
[M+Na]+ 372.25092 193.2
[M-H]- 348.25442 190.6
[M+NH4]+ 367.29552 203.0
[M+K]+ 388.22486 188.7
[M+H-H2O]+ 332.25896 184.1
[M+HCOO]- 394.25990 208.3
[M+CH3COO]- 408.27555 214.2
[M+Na-2H]- 370.23637 191.6
[M]+ 349.26115 194.0
[M]- 349.26225 194.0
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