CID 210520

1-(beta-(dodecycloxy)-p-isopropylphenethyl)pyridinium bromide

Structural Information

Molecular Formula
C28H44NO
SMILES
CCCCCCCCCCCCOC(C[N+]1=CC=CC=C1)C2=CC=C(C=C2)C(C)C
InChI
InChI=1S/C28H44NO/c1-4-5-6-7-8-9-10-11-12-16-23-30-28(24-29-21-14-13-15-22-29)27-19-17-26(18-20-27)25(2)3/h13-15,17-22,25,28H,4-12,16,23-24H2,1-3H3/q+1
InChIKey
QMBFRZKOIOBFEQ-UHFFFAOYSA-N
Compound name
1-[2-dodecoxy-2-(4-propan-2-ylphenyl)ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.3423 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.34958 215.8
[M+Na]+ 433.33152 216.3
[M-H]- 409.33502 218.5
[M+NH4]+ 428.37612 224.3
[M+K]+ 449.30546 204.9
[M+H-H2O]+ 393.33956 207.4
[M+HCOO]- 455.34050 231.7
[M+CH3COO]- 469.35615 224.3
[M+Na-2H]- 431.31697 215.0
[M]+ 410.34175 219.4
[M]- 410.34285 219.4
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

No patent data available for this compound.