CID 505111

3-(5-methyl-1h-[1,2,4]triazol-3-yl)-n-[3-(morpholine-4-carbonyl)-phenyl]-n-naphthalen-2-ylmethyl-3-oxo-propionamide

Structural Information

Molecular Formula
C28H27N5O4
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC=CC(=C4)C(=O)N5CCOCC5
InChI
InChI=1S/C28H27N5O4/c1-19-29-27(31-30-19)25(34)17-26(35)33(18-20-9-10-21-5-2-3-6-22(21)15-20)24-8-4-7-23(16-24)28(36)32-11-13-37-14-12-32/h2-10,15-16H,11-14,17-18H2,1H3,(H,29,30,31)
InChIKey
FLPYNEIGZGAAFD-UHFFFAOYSA-N
Compound name
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.2063 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.21358 216.8
[M+Na]+ 520.19552 219.3
[M-H]- 496.19902 225.0
[M+NH4]+ 515.24012 217.1
[M+K]+ 536.16946 214.7
[M+H-H2O]+ 480.20356 203.2
[M+HCOO]- 542.20450 228.1
[M+CH3COO]- 556.22015 221.9
[M+Na-2H]- 518.18097 215.5
[M]+ 497.20575 215.7
[M]- 497.20685 215.7
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.