CID 16074462

(4-nitrophenyl)-oxo-(2-pyrrolidin-1-ylethyl)[?]carbonitrile

Structural Information

Molecular Formula
C26H24N6O3
SMILES
C1CCN(C1)CCN2CCN3C4=CC=CC=C4C5=C3C2=C(C(=O)N5C6=CC=C(C=C6)[N+](=O)[O-])C#N
InChI
InChI=1S/C26H24N6O3/c27-17-21-23-25-24(31(26(21)33)18-7-9-19(10-8-18)32(34)35)20-5-1-2-6-22(20)30(25)16-15-29(23)14-13-28-11-3-4-12-28/h1-2,5-10H,3-4,11-16H2
InChIKey
AKPGQEXGXMTNIC-UHFFFAOYSA-N
Compound name
8-(4-nitrophenyl)-7-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4,8-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.19098 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.19826 213.8
[M+Na]+ 491.18020 221.5
[M-H]- 467.18370 216.8
[M+NH4]+ 486.22480 219.5
[M+K]+ 507.15414 205.7
[M+H-H2O]+ 451.18824 198.6
[M+HCOO]- 513.18918 223.0
[M+CH3COO]- 527.20483 238.7
[M+Na-2H]- 489.16565 213.7
[M]+ 468.19043 206.8
[M]- 468.19153 206.8
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.