CID 23649325

Azd1283

Structural Information

Molecular Formula
C23H26N4O5S
SMILES
CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCC(CC2)C(=O)NS(=O)(=O)CC3=CC=CC=C3)C
InChI
InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
InChIKey
NEMHKCNXXRQYRF-UHFFFAOYSA-N
Compound name
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

12
Patents

470.16238 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.16966 216.7
[M+Na]+ 493.15160 222.2
[M-H]- 469.15510 220.7
[M+NH4]+ 488.19620 220.4
[M+K]+ 509.12554 216.9
[M+H-H2O]+ 453.15964 199.8
[M+HCOO]- 515.16058 223.3
[M+CH3COO]- 529.17623 240.9
[M+Na-2H]- 491.13705 214.3
[M]+ 470.16183 212.3
[M]- 470.16293 212.3
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