CID 175163

Dtxsid40891055

Structural Information

Molecular Formula
C42H54N2O2
SMILES
CC[N+](C)(CC)CCOC12C=CC=CC1(C=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)C56C=CC=CC5(C=C6)OCC[N+](C)(CC)CC
InChI
InChI=1S/C42H54N2O2/c1-7-43(5,8-2)31-33-45-41-25-13-11-23-39(41,27-29-41)37-19-15-35(16-20-37)36-17-21-38(22-18-36)40-24-12-14-26-42(40,30-28-40)46-34-32-44(6,9-3)10-4/h11-30H,7-10,31-34H2,1-6H3/q+2
InChIKey
YUGKVHPHAIILGQ-UHFFFAOYSA-N
Compound name
2-[[6-[4-[4-[6-[2-[diethyl(methyl)azaniumyl]ethoxy]-1-bicyclo[4.2.0]octa-2,4,7-trienyl]phenyl]phenyl]-1-bicyclo[4.2.0]octa-2,4,7-trienyl]oxy]ethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

618.4185 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.42578 260.7
[M+Na]+ 641.40772 260.9
[M-H]- 617.41122 272.3
[M+NH4]+ 636.45232 259.3
[M+K]+ 657.38166 251.8
[M+H-H2O]+ 601.41576 242.6
[M+HCOO]- 663.41670 272.3
[M+CH3COO]- 677.43235 262.9
[M+Na-2H]- 639.39317 267.6
[M]+ 618.41795 279.0
[M]- 618.41905 279.0
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.