CID 101915

1,3-propanediol, 2-(octadecyloxy)-

Structural Information

Molecular Formula
C21H44O3
SMILES
CCCCCCCCCCCCCCCCCCOC(CO)CO
InChI
InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(19-22)20-23/h21-23H,2-20H2,1H3
InChIKey
YGDQPIRPQXPCJT-UHFFFAOYSA-N
Compound name
2-octadecoxypropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

344.32904 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.33632 197.1
[M+Na]+ 367.31826 196.8
[M-H]- 343.32176 191.6
[M+NH4]+ 362.36286 209.1
[M+K]+ 383.29220 192.8
[M+H-H2O]+ 327.32630 189.8
[M+HCOO]- 389.32724 212.6
[M+CH3COO]- 403.34289 213.5
[M+Na-2H]- 365.30371 193.9
[M]+ 344.32849 203.9
[M]- 344.32959 203.9
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