CID 3055967

Terphenyl achc-3

Structural Information

Molecular Formula
C34H42N2O6
SMILES
CC(=O)OCC[N+](C)(C)CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+](C)(C)CCOC(=O)C
InChI
InChI=1S/C34H42N2O6/c1-25(37)41-21-19-35(3,4)23-33(39)31-15-11-29(12-16-31)27-7-9-28(10-8-27)30-13-17-32(18-14-30)34(40)24-36(5,6)20-22-42-26(2)38/h7-18H,19-24H2,1-6H3/q+2
InChIKey
UPOQLTBBLRTKOI-UHFFFAOYSA-N
Compound name
2-acetyloxyethyl-[2-[4-[4-[4-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.30426 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.31154 244.1
[M+Na]+ 597.29348 243.3
[M-H]- 573.29698 254.5
[M+NH4]+ 592.33808 246.8
[M+K]+ 613.26742 230.6
[M+H-H2O]+ 557.30152 237.5
[M+HCOO]- 619.30246 260.6
[M+CH3COO]- 633.31811 251.0
[M+Na-2H]- 595.27893 247.3
[M]+ 574.30371 248.4
[M]- 574.30481 248.4
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

No patent data available for this compound.