CID 5456

Thonzonium

Structural Information

Molecular Formula
C32H55N4O
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2
InChI
InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
InChIKey
IOYZYMQFUSNATM-UHFFFAOYSA-N
Compound name
hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

33
References

1738
Patents

511.4376 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.44488 239.4
[M+Na]+ 534.42682 237.6
[M-H]- 510.43032 242.5
[M+NH4]+ 529.47142 243.2
[M+K]+ 550.40076 226.4
[M+H-H2O]+ 494.43486 228.3
[M+HCOO]- 556.43580 256.7
[M+CH3COO]- 570.45145 252.8
[M+Na-2H]- 532.41227 241.3
[M]+ 511.43705 246.6
[M]- 511.43815 246.6
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