CID 46792

77967-04-5

Structural Information

Molecular Formula
C28H42N2O2
SMILES
CC[N+](CC)(CC)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](CC)(CC)CC
InChI
InChI=1S/C28H42N2O2/c1-7-29(8-2,9-3)27(31)21-23-13-17-25(18-14-23)26-19-15-24(16-20-26)22-28(32)30(10-4,11-5)12-6/h13-20H,7-12,21-22H2,1-6H3/q+2
InChIKey
DCCAFRWLOMZXFN-UHFFFAOYSA-N
Compound name
triethyl-[2-[4-[4-[2-oxo-2-(triethylazaniumyl)ethyl]phenyl]phenyl]acetyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.32462 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.33190 212.9
[M+Na]+ 461.31384 214.5
[M-H]- 437.31734 220.8
[M+NH4]+ 456.35844 222.7
[M+K]+ 477.28778 199.8
[M+H-H2O]+ 421.32188 208.8
[M+HCOO]- 483.32282 231.6
[M+CH3COO]- 497.33847 230.3
[M+Na-2H]- 459.29929 218.1
[M]+ 438.32407 215.2
[M]- 438.32517 215.2
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.