CID 4814

Picotamide

Structural Information

Molecular Formula
C21H20N4O3
SMILES
COC1=C(C=C(C=C1)C(=O)NCC2=CN=CC=C2)C(=O)NCC3=CN=CC=C3
InChI
InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
InChIKey
KYWCWBXGRWWINE-UHFFFAOYSA-N
Compound name
4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

130
References

3730
Patents

376.15353 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.160806 189.1
[M+Na]+ 399.142748 193.5
[M-H]- 375.146254 195.7
[M+NH4]+ 394.187353 196.6
[M+K]+ 415.116688 188.7
[M+H-H2O]+ 359.150790 177.1
[M+HCOO]- 421.151731 210.6
[M+CH3COO]- 435.167381 221.7
[M+Na-2H]- 397.128196 193.7
[M]+ 376.15298142 189.6
[M]- 376.15407858 189.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe