CID 6446226

55618-67-2

Structural Information

Molecular Formula
C40H58N2O4
SMILES
CCOC(=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)OCC)/C)\C
InChI
InChI=1S/C40H58N2O4/c1-5-45-39(43)31-41(23-9-7-10-24-41)27-21-33(3)29-35-13-17-37(18-14-35)38-19-15-36(16-20-38)30-34(4)22-28-42(25-11-8-12-26-42)32-40(44)46-6-2/h13-22H,5-12,23-32H2,1-4H3/q+2/b33-21+,34-22+
InChIKey
GCYWFBDJCWVRLL-WXGDAXOSSA-N
Compound name
ethyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-ethoxy-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

630.43964 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.44692 267.6
[M+Na]+ 653.42886 261.2
[M-H]- 629.43236 272.1
[M+NH4]+ 648.47346 267.2
[M+K]+ 669.40280 244.0
[M+H-H2O]+ 613.43690 257.9
[M+HCOO]- 675.43784 270.0
[M+CH3COO]- 689.45349 249.1
[M+Na-2H]- 651.41431 261.8
[M]+ 630.43909 259.8
[M]- 630.44019 259.8
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.