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

74
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 286.6
[M+Na]+ 690.37112 293.9
[M-H]- 666.37462 295.2
[M+NH4]+ 685.41572 295.4
[M+K]+ 706.34506 273.7
[M+H-H2O]+ 650.37916 273.1
[M+HCOO]- 712.38010 290.0
[M+CH3COO]- 726.39575 288.7
[M+Na-2H]- 688.35657 277.0
[M]+ 667.38135 289.6
[M]- 667.38245 289.6
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