CID 135151902

Opevesostat

Structural Information

Molecular Formula
C21H26N2O5S
SMILES
CS(=O)(=O)N1CCC(CC1)COC2=COC(=CC2=O)CN3CC4=CC=CC=C4C3
InChI
InChI=1S/C21H26N2O5S/c1-29(25,26)23-8-6-16(7-9-23)14-28-21-15-27-19(10-20(21)24)13-22-11-17-4-2-3-5-18(17)12-22/h2-5,10,15-16H,6-9,11-14H2,1H3
InChIKey
LHVKCOBGLZGRQZ-UHFFFAOYSA-N
Compound name
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

91
Patents

418.15625 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16353 197.9
[M+Na]+ 441.14547 204.4
[M-H]- 417.14897 206.0
[M+NH4]+ 436.19007 207.0
[M+K]+ 457.11941 200.9
[M+H-H2O]+ 401.15351 189.2
[M+HCOO]- 463.15445 207.8
[M+CH3COO]- 477.17010 220.6
[M+Na-2H]- 439.13092 198.0
[M]+ 418.15570 200.7
[M]- 418.15680 200.7
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