CID 6446228

55618-68-3

Structural Information

Molecular Formula
C42H62N2O4
SMILES
CCCOC(=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)OCCC)/C)\C
InChI
InChI=1S/C42H62N2O4/c1-5-29-47-41(45)33-43(23-9-7-10-24-43)27-21-35(3)31-37-13-17-39(18-14-37)40-19-15-38(16-20-40)32-36(4)22-28-44(25-11-8-12-26-44)34-42(46)48-30-6-2/h13-22H,5-12,23-34H2,1-4H3/q+2/b35-21+,36-22+
InChIKey
QXVDUNZRQGZJOY-JTOYJDTJSA-N
Compound name
propyl 2-[1-[(E)-3-methyl-4-[4-[4-[(E)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)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

658.47095 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.47823 275.6
[M+Na]+ 681.46017 268.2
[M-H]- 657.46367 279.5
[M+NH4]+ 676.50477 274.0
[M+K]+ 697.43411 250.7
[M+H-H2O]+ 641.46821 265.5
[M+HCOO]- 703.46915 277.2
[M+CH3COO]- 717.48480 254.5
[M+Na-2H]- 679.44562 268.8
[M]+ 658.47040 268.3
[M]- 658.47150 268.3
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.