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
7
Annotation Hits

194
References

1771
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 196.4
[M+Na]+ 405.21755 216.4
[M+NH4]+ 400.26215 206.2
[M+K]+ 421.19149 207.9
[M-H]- 381.22105 206.2
[M+Na-2H]- 403.20300 207.8
[M]+ 382.22778 202.8
[M]- 382.22888 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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