CID 3085797

N-allyl-4-((3-cyano-1-hexyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-5-pyridinyl)azo)benzamide

Structural Information

Molecular Formula
C23H31N5O3
SMILES
CCCCCCN1[C@H]([C@H]([C@@H]([C@@H](C1=O)C#N)C)N=NC2=CC=C(C=C2)C(=O)NCC=C)O
InChI
InChI=1S/C23H31N5O3/c1-4-6-7-8-14-28-22(30)19(15-24)16(3)20(23(28)31)27-26-18-11-9-17(10-12-18)21(29)25-13-5-2/h5,9-12,16,19-20,23,31H,2,4,6-8,13-14H2,1,3H3,(H,25,29)/t16-,19+,20+,23+/m1/s1
InChIKey
FZZPUHMCWIQHCP-LLPLAXKASA-N
Compound name
4-[[(2S,3S,4R,5R)-5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxopiperidin-3-yl]diazenyl]-N-prop-2-enylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.24268 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.249956 203.8
[M+Na]+ 448.231898 209.0
[M-H]- 424.235404 207.8
[M+NH4]+ 443.276503 211.1
[M+K]+ 464.205838 204.2
[M+H-H2O]+ 408.239940 187.4
[M+HCOO]- 470.240881 220.4
[M+CH3COO]- 484.256531 247.7
[M+Na-2H]- 446.217346 200.7
[M]+ 425.24213142 199.2
[M]- 425.24322858 199.2
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.