CID 50909

69844-09-3

Structural Information

Molecular Formula
C23H31N2O3
SMILES
CC[N+](CC)(CC)CCOC1=CC=CC(=C1)N2C(=O)C3C4CC(C3C2=O)C=C4
InChI
InChI=1S/C23H31N2O3/c1-4-25(5-2,6-3)12-13-28-19-9-7-8-18(15-19)24-22(26)20-16-10-11-17(14-16)21(20)23(24)27/h7-11,15-17,20-21H,4-6,12-14H2,1-3H3/q+1
InChIKey
ZIYDARUIKIDGKH-UHFFFAOYSA-N
Compound name
2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]ethyl-triethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.23346 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.24074 198.0
[M+Na]+ 406.22268 203.9
[M-H]- 382.22618 205.3
[M+NH4]+ 401.26728 216.8
[M+K]+ 422.19662 194.2
[M+H-H2O]+ 366.23072 194.8
[M+HCOO]- 428.23166 216.3
[M+CH3COO]- 442.24731 220.2
[M+Na-2H]- 404.20813 198.8
[M]+ 383.23291 201.7
[M]- 383.23401 201.7
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

No patent data available for this compound.