CID 59882779

214706-06-6

Structural Information

Molecular Formula
C32H37N2
SMILES
CCCCN1C2=C(C3=CC=CC=C3C=C2)C(C1=CC=CC4=[N+](C5=CC=CC=C5C4(C)C)C)(C)C
InChI
InChI=1S/C32H37N2/c1-7-8-22-34-27-21-20-23-14-9-10-15-24(23)30(27)32(4,5)29(34)19-13-18-28-31(2,3)25-16-11-12-17-26(25)33(28)6/h9-21H,7-8,22H2,1-6H3/q+1
InChIKey
XTMHUMHLFNALSS-UHFFFAOYSA-N
Compound name
3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

449.2957 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.30298 223.2
[M+Na]+ 472.28492 233.1
[M-H]- 448.28842 230.4
[M+NH4]+ 467.32952 240.4
[M+K]+ 488.25886 217.0
[M+H-H2O]+ 432.29296 215.0
[M+HCOO]- 494.29390 237.6
[M+CH3COO]- 508.30955 231.2
[M+Na-2H]- 470.27037 221.8
[M]+ 449.29515 225.6
[M]- 449.29625 225.6
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