CID 113649

63665-91-8

Structural Information

Molecular Formula
C29H27N4
SMILES
CC1(C2=C(N=CC=C2)[N+](=C1C=CC3=C(N(C4=CC=CC=C43)CCC#N)C5=CC=CC=C5)C)C
InChI
InChI=1S/C29H27N4/c1-29(2)24-14-9-19-31-28(24)32(3)26(29)17-16-23-22-13-7-8-15-25(22)33(20-10-18-30)27(23)21-11-5-4-6-12-21/h4-9,11-17,19H,10,20H2,1-3H3/q+1
InChIKey
BPANZNJFXOWZGM-UHFFFAOYSA-N
Compound name
3-[2-phenyl-3-[2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.22357 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.23085 206.8
[M+Na]+ 454.21279 225.2
[M+NH4]+ 449.25739 213.6
[M+K]+ 470.18673 213.1
[M-H]- 430.21629 206.8
[M+Na-2H]- 452.19824 213.9
[M]+ 431.22302 209.5
[M]- 431.22412 209.5
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.