CID 65929

Semotiadil

Structural Information

Molecular Formula
C29H32N2O6S
SMILES
CN1C2=CC=CC=C2S[C@@H](C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3/t28-/m1/s1
InChIKey
RKXVEXUAWGRFNP-MUUNZHRXSA-N
Compound name
(2R)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

52
References

2920
Patents

536.1981 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.20538 229.2
[M+Na]+ 559.18732 234.0
[M-H]- 535.19082 240.8
[M+NH4]+ 554.23192 234.6
[M+K]+ 575.16126 232.7
[M+H-H2O]+ 519.19536 219.0
[M+HCOO]- 581.19630 240.5
[M+CH3COO]- 595.21195 236.3
[M+Na-2H]- 557.17277 227.9
[M]+ 536.19755 239.0
[M]- 536.19865 239.0
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.