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
1
Annotation Hits

21
References

1663
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

literature stripe

Patent stripe

patents stripe