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

398
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

literature stripe

Patent stripe

patents stripe