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
2
Annotation Hits

21
References

1544
Patents

401.1773 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.18458 193.7
[M+Na]+ 424.16652 197.7
[M-H]- 400.17002 199.8
[M+NH4]+ 419.21112 200.7
[M+K]+ 440.14046 192.7
[M+H-H2O]+ 384.17456 183.3
[M+HCOO]- 446.17550 201.1
[M+CH3COO]- 460.19115 200.6
[M+Na-2H]- 422.15197 195.9
[M]+ 401.17675 189.9
[M]- 401.17785 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.