CID 46783915

913627-83-5

Structural Information

Molecular Formula
C45H43N2
SMILES
CCCCN1C2=CC=CC3=C2C(=CC=C3)C1=CC=C4CCC(=C4C5=CC=CC=C5)C=CC6=[N+](C7=CC=CC8=C7C6=CC=C8)CCCC
InChI
InChI=1S/C45H43N2/c1-3-5-30-46-39(37-20-10-16-33-18-12-22-41(46)44(33)37)28-26-35-24-25-36(43(35)32-14-8-7-9-15-32)27-29-40-38-21-11-17-34-19-13-23-42(45(34)38)47(40)31-6-4-2/h7-23,26-29H,3-6,24-25,30-31H2,1-2H3/q+1
InChIKey
XRNISJPDYPJTCP-UHFFFAOYSA-N
Compound name
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

611.34265 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.34993 258.3
[M+Na]+ 634.33187 278.9
[M+NH4]+ 629.37647 268.3
[M+K]+ 650.30581 268.9
[M-H]- 610.33537 269.4
[M+Na-2H]- 632.31732 265.1
[M]+ 611.34210 265.3
[M]- 611.34320 265.3
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