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

37
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 282.0
[M+Na]+ 725.37402 283.8
[M-H]- 701.37752 296.7
[M+NH4]+ 720.41862 285.1
[M+K]+ 741.34796 266.5
[M+H-H2O]+ 685.38206 268.7
[M+HCOO]- 747.38300 294.8
[M+CH3COO]- 761.39865 283.6
[M+Na-2H]- 723.35947 273.5
[M]+ 702.38425 284.7
[M]- 702.38535 284.7
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

patents stripe