CID 29892

19976-55-7

Structural Information

Molecular Formula
C32H44N2O5
SMILES
CC[N+](C)(CC)CCOC(=O)C1=C(OC(=C1C(=O)OCC[N+](C)(CC)CC)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C32H44N2O5/c1-7-33(5,8-2)21-23-37-31(35)27-28(32(36)38-24-22-34(6,9-3)10-4)30(26-19-15-12-16-20-26)39-29(27)25-17-13-11-14-18-25/h11-20H,7-10,21-24H2,1-6H3/q+2
InChIKey
QTDQEHYZYWJDAG-UHFFFAOYSA-N
Compound name
2-[4-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-2,5-diphenylfuran-3-carbonyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.325 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.33228 239.9
[M+Na]+ 559.31422 240.5
[M-H]- 535.31772 251.6
[M+NH4]+ 554.35882 245.5
[M+K]+ 575.28816 227.9
[M+H-H2O]+ 519.32226 234.7
[M+HCOO]- 581.32320 258.5
[M+CH3COO]- 595.33885 244.5
[M+Na-2H]- 557.29967 244.4
[M]+ 536.32445 246.2
[M]- 536.32555 246.2
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.