CID 392307

Nsc692583

Structural Information

Molecular Formula
C31H25ClN4O3
SMILES
COC(=O)C1=C(N(C(=CC1C2=CC=CC=C2)C3=CC=CC=C3)C4=C(N=CC=C4)Cl)C(=O)NNC5=CC=CC=C5
InChI
InChI=1S/C31H25ClN4O3/c1-39-31(38)27-24(21-12-5-2-6-13-21)20-26(22-14-7-3-8-15-22)36(25-18-11-19-33-29(25)32)28(27)30(37)35-34-23-16-9-4-10-17-23/h2-20,24,34H,1H3,(H,35,37)
InChIKey
UGXSAVCHGLFGQE-UHFFFAOYSA-N
Compound name
methyl 2-(anilinocarbamoyl)-1-(2-chloropyridin-3-yl)-4,6-diphenyl-4H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.1615 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.16878 229.1
[M+Na]+ 559.15072 233.4
[M-H]- 535.15422 240.8
[M+NH4]+ 554.19532 230.0
[M+K]+ 575.12466 225.5
[M+H-H2O]+ 519.15876 214.3
[M+HCOO]- 581.15970 242.8
[M+CH3COO]- 595.17535 234.6
[M+Na-2H]- 557.13617 229.9
[M]+ 536.16095 229.8
[M]- 536.16205 229.8
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.