CID 456878

[1-hexyl-2-methyl-5-(4-nitrophenyl)pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone

Structural Information

Molecular Formula
C23H32N4O3
SMILES
CCCCCCN1C(=C(C=C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C)C
InChI
InChI=1S/C23H32N4O3/c1-4-5-6-7-12-26-18(2)21(23(28)25-15-13-24(3)14-16-25)17-22(26)19-8-10-20(11-9-19)27(29)30/h8-11,17H,4-7,12-16H2,1-3H3
InChIKey
LJZVYSVEZXMWRQ-UHFFFAOYSA-N
Compound name
[1-hexyl-2-methyl-5-(4-nitrophenyl)pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.24744 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.25472 205.0
[M+Na]+ 435.23666 208.0
[M-H]- 411.24016 210.1
[M+NH4]+ 430.28126 212.1
[M+K]+ 451.21060 198.6
[M+H-H2O]+ 395.24470 198.1
[M+HCOO]- 457.24564 220.3
[M+CH3COO]- 471.26129 222.2
[M+Na-2H]- 433.22211 202.6
[M]+ 412.24689 202.8
[M]- 412.24799 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

No patent data available for this compound.