CID 23144148

Sipagladenant

Structural Information

Molecular Formula
C20H19N3O4S
SMILES
CC1=NC=C(C=C1)C(=O)NC2=NC(=C(S2)C(=O)C3CCOCC3)C4=CC=CO4
InChI
InChI=1S/C20H19N3O4S/c1-12-4-5-14(11-21-12)19(25)23-20-22-16(15-3-2-8-27-15)18(28-20)17(24)13-6-9-26-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,22,23,25)
InChIKey
KMFLQPJJHQNKKF-UHFFFAOYSA-N
Compound name
N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-6-methylpyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

397.10962 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11690 189.4
[M+Na]+ 420.09884 201.2
[M+NH4]+ 415.14344 195.5
[M+K]+ 436.07278 198.2
[M-H]- 396.10234 197.5
[M+Na-2H]- 418.08429 196.3
[M]+ 397.10907 193.7
[M]- 397.11017 193.7
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