CID 6446232

55618-70-7

Structural Information

Molecular Formula
C46H70N2O4
SMILES
CCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(/CC2=CC=C(C=C2)C3=CC=C(C=C3)C/C(=C/C[N+]4(CCCCC4)CC(=O)OCCCCC)/C)\C
InChI
InChI=1S/C46H70N2O4/c1-5-7-15-33-51-45(49)37-47(27-11-9-12-28-47)31-25-39(3)35-41-17-21-43(22-18-41)44-23-19-42(20-24-44)36-40(4)26-32-48(29-13-10-14-30-48)38-46(50)52-34-16-8-6-2/h17-26H,5-16,27-38H2,1-4H3/q+2/b39-25+,40-26+
InChIKey
DCQBYTUXAWUTQJ-YXTVXKGXSA-N
Compound name
pentyl 2-[1-[(E)-3-methyl-4-[4-[4-[(E)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.53357 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.54085 291.1
[M+Na]+ 737.52279 282.0
[M-H]- 713.52629 294.1
[M+NH4]+ 732.56739 287.2
[M+K]+ 753.49673 263.7
[M+H-H2O]+ 697.53083 280.3
[M+HCOO]- 759.53177 291.4
[M+CH3COO]- 773.54742 265.2
[M+Na-2H]- 735.50824 282.5
[M]+ 714.53302 285.0
[M]- 714.53412 285.0
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.