CID 6222836

3-butyl-2-[5-(3-butyl-1,3-dihydro-1,1-dimethyl-2h-benzo[e]indol-2-ylidene)-penta-1,3-dienyl]-1,1-dimethyl-1h-benzo[e]indolium perchlorate

Structural Information

Molecular Formula
C41H47N2
SMILES
CCCCN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C\C=C\C=C\C4=[N+](C5=C(C4(C)C)C6=CC=CC=C6C=C5)CCCC)(C)C
InChI
InChI=1S/C41H47N2/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2/h11-27H,7-10,28-29H2,1-6H3/q+1
InChIKey
SORHCADBVMWFOE-UHFFFAOYSA-N
Compound name
(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

567.3739 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.38118 260.3
[M+Na]+ 590.36312 268.8
[M-H]- 566.36662 267.4
[M+NH4]+ 585.40772 273.1
[M+K]+ 606.33706 249.9
[M+H-H2O]+ 550.37116 249.1
[M+HCOO]- 612.37210 272.0
[M+CH3COO]- 626.38775 253.6
[M+Na-2H]- 588.34857 255.8
[M]+ 567.37335 264.4
[M]- 567.37445 264.4
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