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 219.2
[M+Na]+ 454.21279 232.2
[M-H]- 430.21629 224.6
[M+NH4]+ 449.25739 230.1
[M+K]+ 470.18673 213.0
[M+H-H2O]+ 414.22083 202.8
[M+HCOO]- 476.22177 233.5
[M+CH3COO]- 490.23742 225.9
[M+Na-2H]- 452.19824 219.0
[M]+ 431.22302 216.6
[M]- 431.22412 216.6
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

No patent data available for this compound.