CID 6446224

55618-66-1

Structural Information

Molecular Formula
C38H54N2O4
SMILES
C/C(=C\C[N+]1(CCCCC1)CC(=O)OC)/CC2=CC=C(C=C2)C3=CC=C(C=C3)C/C(=C/C[N+]4(CCCCC4)CC(=O)OC)/C
InChI
InChI=1S/C38H54N2O4/c1-31(19-25-39(29-37(41)43-3)21-7-5-8-22-39)27-33-11-15-35(16-12-33)36-17-13-34(14-18-36)28-32(2)20-26-40(30-38(42)44-4)23-9-6-10-24-40/h11-20H,5-10,21-30H2,1-4H3/q+2/b31-19+,32-20+
InChIKey
DZQDCHIUHPACPN-GKTLAHRSSA-N
Compound name
methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.4084 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.41568 259.5
[M+Na]+ 625.39762 254.1
[M-H]- 601.40112 264.5
[M+NH4]+ 620.44222 260.3
[M+K]+ 641.37156 237.2
[M+H-H2O]+ 585.40566 250.2
[M+HCOO]- 647.40660 262.7
[M+CH3COO]- 661.42225 243.7
[M+Na-2H]- 623.38307 254.7
[M]+ 602.40785 251.2
[M]- 602.40895 251.2
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.