CID 5281035

Pyrvinium

Structural Information

Molecular Formula
C26H28N3
SMILES
CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C
InChI
InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1
InChIKey
QMHSXPLYMTVAMK-UHFFFAOYSA-N
Compound name
2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

196
References

1886
Patents

382.22833 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.23561 202.2
[M+Na]+ 405.21755 211.5
[M-H]- 381.22105 212.6
[M+NH4]+ 400.26215 214.5
[M+K]+ 421.19149 198.4
[M+H-H2O]+ 365.22559 193.5
[M+HCOO]- 427.22653 223.9
[M+CH3COO]- 441.24218 223.0
[M+Na-2H]- 403.20300 204.6
[M]+ 382.22778 205.3
[M]- 382.22888 205.3
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.