CID 456880

Schembl375430

Structural Information

Molecular Formula
C24H26N4O3
SMILES
CC1=C(C=C(N1CC2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)N4CCN(CC4)C
InChI
InChI=1S/C24H26N4O3/c1-18-22(24(29)26-14-12-25(2)13-15-26)16-23(20-8-10-21(11-9-20)28(30)31)27(18)17-19-6-4-3-5-7-19/h3-11,16H,12-15,17H2,1-2H3
InChIKey
FOIARKOMDIZGBZ-UHFFFAOYSA-N
Compound name
[1-benzyl-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

8
Patents

418.2005 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.20778 203.1
[M+Na]+ 441.18972 206.3
[M-H]- 417.19322 211.5
[M+NH4]+ 436.23432 209.0
[M+K]+ 457.16366 196.2
[M+H-H2O]+ 401.19776 194.9
[M+HCOO]- 463.19870 219.0
[M+CH3COO]- 477.21435 221.4
[M+Na-2H]- 439.17517 202.3
[M]+ 418.19995 198.4
[M]- 418.20105 198.4
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

patents stripe