CID 5876164

1-docosyl-4-(4-hydroxystyryl)pyridinium bromide

Structural Information

Molecular Formula
C35H56NO
SMILES
CCCCCCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)O
InChI
InChI=1S/C35H55NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(37)27-25-33/h22-29,31-32H,2-21,30H2,1H3/p+1
InChIKey
GDQPMVOXJPWIKQ-UHFFFAOYSA-O
Compound name
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

506.4362 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.44348 244.4
[M+Na]+ 529.42542 243.1
[M-H]- 505.42892 244.5
[M+NH4]+ 524.47002 248.5
[M+K]+ 545.39936 227.6
[M+H-H2O]+ 489.43346 234.8
[M+HCOO]- 551.43440 258.5
[M+CH3COO]- 565.45005 240.3
[M+Na-2H]- 527.41087 241.2
[M]+ 506.43565 249.3
[M]- 506.43675 249.3
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

patents stripe