CID 58151716

1289375-52-5

Structural Information

Molecular Formula
C51H48N3
SMILES
CCCCN\1C2=CC=CC3=C2C(=CC=C3)/C1=C\C=C\4/CCC(=C4N(C5=CC=CC=C5)C6=CC=CC=C6)/C=C/C7=[N+](C8=CC=CC9=C8C7=CC=C9)CCCC
InChI
InChI=1S/C51H48N3/c1-3-5-35-52-45(43-25-13-17-37-19-15-27-47(52)49(37)43)33-31-39-29-30-40(51(39)54(41-21-9-7-10-22-41)42-23-11-8-12-24-42)32-34-46-44-26-14-18-38-20-16-28-48(50(38)44)53(46)36-6-4-2/h7-28,31-34H,3-6,29-30,35-36H2,1-2H3/q+1
InChIKey
BIVADGKYMGRWHZ-UHFFFAOYSA-N
Compound name
N-[(5E)-2-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

702.3848 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.39208 278.6
[M+Na]+ 725.37402 299.1
[M+NH4]+ 720.41862 288.0
[M+K]+ 741.34796 288.6
[M-H]- 701.37752 292.2
[M+Na-2H]- 723.35947 287.2
[M]+ 702.38425 286.3
[M]- 702.38535 286.3
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

patents stripe