CID 20305

Hedaquinium chloride

Structural Information

Molecular Formula
C34H46N2
SMILES
C1=CC=C2C=[N+](C=CC2=C1)CCCCCCCCCCCCCCCC[N+]3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C34H46N2/c1(3-5-7-9-11-17-25-35-27-23-31-19-13-15-21-33(31)29-35)2-4-6-8-10-12-18-26-36-28-24-32-20-14-16-22-34(32)30-36/h13-16,19-24,27-30H,1-12,17-18,25-26H2/q+2
InChIKey
BKNJRWQHBQLPAQ-UHFFFAOYSA-N
Compound name
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

482.3661 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.37338 239.7
[M+Na]+ 505.35532 241.3
[M-H]- 481.35882 242.4
[M+NH4]+ 500.39992 244.8
[M+K]+ 521.32926 220.3
[M+H-H2O]+ 465.36336 230.4
[M+HCOO]- 527.36430 253.2
[M+CH3COO]- 541.37995 231.2
[M+Na-2H]- 503.34077 245.3
[M]+ 482.36555 242.4
[M]- 482.36665 242.4
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

patents stripe