CID 10224454

2ntx-99

Structural Information

Molecular Formula
C21H24N4O6
SMILES
COC1=C(C=C(C=C1)C(=O)NC2CCC(CC2)O[N+](=O)[O-])C(=O)NCC3=CN=CC=C3
InChI
InChI=1S/C21H24N4O6/c1-30-19-9-4-15(11-18(19)21(27)23-13-14-3-2-10-22-12-14)20(26)24-16-5-7-17(8-6-16)31-25(28)29/h2-4,9-12,16-17H,5-8,13H2,1H3,(H,23,27)(H,24,26)
InChIKey
CIBUKDIHIGMBEF-UHFFFAOYSA-N
Compound name
[4-[[4-methoxy-3-(pyridin-3-ylmethylcarbamoyl)benzoyl]amino]cyclohexyl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

428.1696 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.17688 197.1
[M+Na]+ 451.15882 206.7
[M+NH4]+ 446.20342 201.2
[M+K]+ 467.13276 204.6
[M-H]- 427.16232 202.4
[M+Na-2H]- 449.14427 203.0
[M]+ 428.16905 199.3
[M]- 428.17015 199.3
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