CID 505126

2,n,n-trimethyl-5-{[3-(5-methyl-1h-[1,2,4]triazol-3-yl)-3-oxo-propionyl]-naphthalen-2-ylmethyl-amino}-benzamide

Structural Information

Molecular Formula
C27H27N5O3
SMILES
CC1=C(C=C(C=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NNC(=N4)C)C(=O)N(C)C
InChI
InChI=1S/C27H27N5O3/c1-17-9-12-22(14-23(17)27(35)31(3)4)32(25(34)15-24(33)26-28-18(2)29-30-26)16-19-10-11-20-7-5-6-8-21(20)13-19/h5-14H,15-16H2,1-4H3,(H,28,29,30)
InChIKey
ARZDUMQFWXICSL-UHFFFAOYSA-N
Compound name
N,N,2-trimethyl-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.2114 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.21868 214.4
[M+Na]+ 492.20062 219.4
[M-H]- 468.20412 223.1
[M+NH4]+ 487.24522 220.3
[M+K]+ 508.17456 215.1
[M+H-H2O]+ 452.20866 202.4
[M+HCOO]- 514.20960 233.0
[M+CH3COO]- 528.22525 245.7
[M+Na-2H]- 490.18607 213.3
[M]+ 469.21085 218.7
[M]- 469.21195 218.7
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.