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 214.6
[M+Na]+ 453.17849 219.0
[M-H]- 429.18199 219.5
[M+NH4]+ 448.22309 221.4
[M+K]+ 469.15243 202.4
[M+H-H2O]+ 413.18653 206.9
[M+HCOO]- 475.18747 230.1
[M+CH3COO]- 489.20312 214.1
[M+Na-2H]- 451.16394 223.3
[M]+ 430.18872 217.5
[M]- 430.18982 217.5
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