CID 16074463

(4-nitrophenyl)-oxo-(1-piperidylmethyl)[?]carbonitrile

Structural Information

Molecular Formula
C26H23N5O4
SMILES
C1CCN(CC1)CC2CN3C4=CC=CC=C4C5=C3C(=C(C(=O)N5C6=CC=C(C=C6)[N+](=O)[O-])C#N)O2
InChI
InChI=1S/C26H23N5O4/c27-14-21-25-24-23(30(26(21)32)17-8-10-18(11-9-17)31(33)34)20-6-2-3-7-22(20)29(24)16-19(35-25)15-28-12-4-1-5-13-28/h2-3,6-11,19H,1,4-5,12-13,15-16H2
InChIKey
KLYORESAJAMVAK-UHFFFAOYSA-N
Compound name
8-(4-nitrophenyl)-7-oxo-3-(piperidin-1-ylmethyl)-4-oxa-1,8-diazatetracyclo[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

469.17502 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.18230 213.7
[M+Na]+ 492.16424 221.1
[M-H]- 468.16774 217.6
[M+NH4]+ 487.20884 217.6
[M+K]+ 508.13818 206.6
[M+H-H2O]+ 452.17228 198.0
[M+HCOO]- 514.17322 221.3
[M+CH3COO]- 528.18887 239.3
[M+Na-2H]- 490.14969 215.7
[M]+ 469.17447 206.0
[M]- 469.17557 206.0
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.