CID 9799284

Roluperidone

Structural Information

Molecular Formula
C22H23FN2O2
SMILES
C1CN(CCC1CN2CC3=CC=CC=C3C2=O)CC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2
InChIKey
RNRYULFRLCBRQS-UHFFFAOYSA-N
Compound name
2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

384
Patents

366.17435 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18163 189.2
[M+Na]+ 389.16357 194.4
[M-H]- 365.16707 194.7
[M+NH4]+ 384.20817 200.7
[M+K]+ 405.13751 187.8
[M+H-H2O]+ 349.17161 177.6
[M+HCOO]- 411.17255 202.7
[M+CH3COO]- 425.18820 197.3
[M+Na-2H]- 387.14902 186.5
[M]+ 366.17380 184.3
[M]- 366.17490 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.