CID 29783

19799-34-9

Structural Information

Molecular Formula
C34H46N2O4
SMILES
CC[N+](C)(CC)CCOC(=O)C1=C(C(=C(C=C1)C(=O)OCC[N+](C)(CC)CC)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C34H46N2O4/c1-7-35(5,8-2)23-25-39-33(37)29-21-22-30(34(38)40-26-24-36(6,9-3)10-4)32(28-19-15-12-16-20-28)31(29)27-17-13-11-14-18-27/h11-22H,7-10,23-26H2,1-6H3/q+2
InChIKey
FHWLHEAZAAZXKB-UHFFFAOYSA-N
Compound name
2-[4-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-2,3-diphenylbenzoyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.34576 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.35304 243.8
[M+Na]+ 569.33498 243.6
[M-H]- 545.33848 254.0
[M+NH4]+ 564.37958 248.2
[M+K]+ 585.30892 229.0
[M+H-H2O]+ 529.34302 236.8
[M+HCOO]- 591.34396 261.4
[M+CH3COO]- 605.35961 248.2
[M+Na-2H]- 567.32043 247.9
[M]+ 546.34521 248.0
[M]- 546.34631 248.0
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

No patent data available for this compound.