CID 133079

Sonepiprazole

Structural Information

Molecular Formula
C21H27N3O3S
SMILES
C1CO[C@H](C2=CC=CC=C21)CCN3CCN(CC3)C4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26)/t21-/m0/s1
InChIKey
WNUQCGWXPNGORO-NRFANRHFSA-N
Compound name
4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

23
References

1574
Patents

401.1773 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.184576 193.7
[M+Na]+ 424.166518 197.7
[M-H]- 400.170024 199.8
[M+NH4]+ 419.211123 200.7
[M+K]+ 440.140458 192.7
[M+H-H2O]+ 384.174560 183.3
[M+HCOO]- 446.175501 201.1
[M+CH3COO]- 460.191151 200.6
[M+Na-2H]- 422.151966 195.9
[M]+ 401.17675142 189.9
[M]- 401.17784858 189.9
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