CID 162800

Chinotilin

Structural Information

Molecular Formula
C26H26N2O4
SMILES
C1=CC=C2C(=C1)C=CC=[N+]2CCOC(=O)CCC(=O)OCC[N+]3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C26H26N2O4/c29-25(31-19-17-27-15-5-9-21-7-1-3-11-23(21)27)13-14-26(30)32-20-18-28-16-6-10-22-8-2-4-12-24(22)28/h1-12,15-16H,13-14,17-20H2/q+2
InChIKey
WCFGMYPPGNMJJW-UHFFFAOYSA-N
Compound name
bis(2-quinolin-1-ium-1-ylethyl) butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

430.18927 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19655 202.3
[M+Na]+ 453.17849 222.0
[M+NH4]+ 448.22309 210.9
[M+K]+ 469.15243 213.6
[M-H]- 429.18199 209.6
[M+Na-2H]- 451.16394 212.3
[M]+ 430.18872 208.0
[M]- 430.18982 208.0
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