CID 56844126

125520-85-6

Structural Information

Molecular Formula
C39H55N2
SMILES
CCCCCCCN\1C2=CC=CC=C2C(/C1=C\C=C/C=C\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCC)(C)C
InChI
InChI=1S/C39H55N2/c1-7-9-11-13-22-30-40-34-26-20-18-24-32(34)38(3,4)36(40)28-16-15-17-29-37-39(5,6)33-25-19-21-27-35(33)41(37)31-23-14-12-10-8-2/h15-21,24-29H,7-14,22-23,30-31H2,1-6H3/q+1
InChIKey
WIAOZDURFCXFCP-UHFFFAOYSA-N
Compound name
(2E)-1-heptyl-2-[(2Z,4Z)-5-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

551.4365 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.44378 254.0
[M+Na]+ 574.42572 259.0
[M-H]- 550.42922 258.1
[M+NH4]+ 569.47032 266.0
[M+K]+ 590.39966 241.6
[M+H-H2O]+ 534.43376 245.5
[M+HCOO]- 596.43470 266.6
[M+CH3COO]- 610.45035 250.6
[M+Na-2H]- 572.41117 247.9
[M]+ 551.43595 258.8
[M]- 551.43705 258.8
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

No patent data available for this compound.