CID 17981361

214207-81-5

Structural Information

Molecular Formula
C32H54N2O2
SMILES
C1=C[N+](=CC=C1C2=CC=[N+](C=C2)CCCCCCCCCCCO)CCCCCCCCCCCO
InChI
InChI=1S/C32H54N2O2/c35-29-17-13-9-5-1-3-7-11-15-23-33-25-19-31(20-26-33)32-21-27-34(28-22-32)24-16-12-8-4-2-6-10-14-18-30-36/h19-22,25-28,35-36H,1-18,23-24,29-30H2/q+2
InChIKey
AHWGWVDOZZYPAR-UHFFFAOYSA-N
Compound name
11-[4-[1-(11-hydroxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

498.41852 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.42580 241.2
[M+Na]+ 521.40774 240.0
[M-H]- 497.41124 239.5
[M+NH4]+ 516.45234 243.2
[M+K]+ 537.38168 220.2
[M+H-H2O]+ 481.41578 233.9
[M+HCOO]- 543.41672 252.9
[M+CH3COO]- 557.43237 228.6
[M+Na-2H]- 519.39319 241.8
[M]+ 498.41797 244.5
[M]- 498.41907 244.5
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