CID 6449405

702 hc

Structural Information

Molecular Formula
C32H46N2O4
SMILES
C/C=C(/C(=C/C)/C1=CC=C(C=C1)OCC[N+]2(CCOCC2)C)\C3=CC=C(C=C3)OCC[N+]4(CCOCC4)C
InChI
InChI=1S/C32H46N2O4/c1-5-31(27-7-11-29(12-8-27)37-25-19-33(3)15-21-35-22-16-33)32(6-2)28-9-13-30(14-10-28)38-26-20-34(4)17-23-36-24-18-34/h5-14H,15-26H2,1-4H3/q+2/b31-5+,32-6+
InChIKey
IRLRFKBMYAHMDM-JHSDGAPCSA-N
Compound name
4-methyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.34576 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.35304 238.0
[M+Na]+ 545.33498 235.6
[M-H]- 521.33848 245.4
[M+NH4]+ 540.37958 239.9
[M+K]+ 561.30892 221.7
[M+H-H2O]+ 505.34302 228.8
[M+HCOO]- 567.34396 243.1
[M+CH3COO]- 581.35961 229.7
[M+Na-2H]- 543.32043 238.9
[M]+ 522.34521 231.7
[M]- 522.34631 231.7
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.