CID 3045597

1-piperazineacetamide, n-(1-methylethyl)-4-((1-(3-(4-nitrophenyl)-3-oxopropyl)-1h-benzimidazol-2-yl)methyl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C26H32N6O4
SMILES
CC(C)NC(=O)CN1CCN(CC1)CC2=NC3=CC=CC=C3N2CCC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C26H32N6O4/c1-19(2)27-26(34)18-30-15-13-29(14-16-30)17-25-28-22-5-3-4-6-23(22)31(25)12-11-24(33)20-7-9-21(10-8-20)32(35)36/h3-10,19H,11-18H2,1-2H3,(H,27,34)
InChIKey
GDOSRLHKJADJSH-UHFFFAOYSA-N
Compound name
2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.2485 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.25578 216.6
[M+Na]+ 515.23772 217.2
[M-H]- 491.24122 221.2
[M+NH4]+ 510.28232 218.5
[M+K]+ 531.21166 207.8
[M+H-H2O]+ 475.24576 208.2
[M+HCOO]- 537.24670 229.8
[M+CH3COO]- 551.26235 237.6
[M+Na-2H]- 513.22317 217.3
[M]+ 492.24795 214.1
[M]- 492.24905 214.1
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.