CID 23517426

885691-99-6

Structural Information

Molecular Formula
C46H52ClN2
SMILES
CCCCN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C\C=C\4/CCCC(=C4Cl)/C=C/C5=[N+](C6=C(C5(C)C)C7=CC=CC=C7C=C6)CCCC)(C)C
InChI
InChI=1S/C46H52ClN2/c1-7-9-30-48-38-26-22-32-16-11-13-20-36(32)42(38)45(3,4)40(48)28-24-34-18-15-19-35(44(34)47)25-29-41-46(5,6)43-37-21-14-12-17-33(37)23-27-39(43)49(41)31-10-8-2/h11-14,16-17,20-29H,7-10,15,18-19,30-31H2,1-6H3/q+1
InChIKey
PLKBYLYTNNLEGU-UHFFFAOYSA-N
Compound name
(2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

667.3819 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.38918 276.6
[M+Na]+ 690.37112 296.3
[M+NH4]+ 685.41572 288.5
[M+K]+ 706.34506 280.4
[M-H]- 666.37462 286.4
[M+Na-2H]- 688.35657 282.8
[M]+ 667.38135 283.6
[M]- 667.38245 283.6
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