PubChemLite - Semotiadil (C29H32N2O6S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Semotiadil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe