CID 42597343

913633-67-7

Structural Information

Molecular Formula
C40H40ClN2
SMILES
CCCCN1C2=CC=CC3=C2C(=CC=C3)C1=CC=C4CCCC(=C4Cl)C=CC5=[N+](C6=CC=CC7=C6C5=CC=C7)CCCC
InChI
InChI=1S/C40H40ClN2/c1-3-5-26-42-34(32-18-8-12-28-14-10-20-36(42)38(28)32)24-22-30-16-7-17-31(40(30)41)23-25-35-33-19-9-13-29-15-11-21-37(39(29)33)43(35)27-6-4-2/h8-15,18-25H,3-7,16-17,26-27H2,1-2H3/q+1
InChIKey
ZRDYGLALSUQYBP-UHFFFAOYSA-N
Compound name
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

583.288 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.29528 251.5
[M+Na]+ 606.27722 272.7
[M+NH4]+ 601.32182 261.9
[M+K]+ 622.25116 260.5
[M-H]- 582.28072 261.0
[M+Na-2H]- 604.26267 257.0
[M]+ 583.28745 258.4
[M]- 583.28855 258.4
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