CID 111944

26272-76-4

Structural Information

Molecular Formula
C40H79N3O
SMILES
CCCCCCCCCCCCCCCCCC1=NCCN1CCNC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C40H79N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-37-43(39)38-36-42-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,42,44)
InChIKey
GPCJRELNZBJORK-UHFFFAOYSA-N
Compound name
N-[2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

617.6223 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.62958 273.6
[M+Na]+ 640.61152 266.4
[M-H]- 616.61502 256.8
[M+NH4]+ 635.65612 272.8
[M+K]+ 656.58546 257.8
[M+H-H2O]+ 600.61956 260.3
[M+HCOO]- 662.62050 282.5
[M+CH3COO]- 676.63615 274.6
[M+Na-2H]- 638.59697 261.4
[M]+ 617.62175 272.9
[M]- 617.62285 272.9
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