PubChemLite - Hoe 166 (C37H49N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@]1(C(=O)N(C2=CC=CC=C2S1)C)C3=CC=CC=C3OCCCCN4CCN(CC4)CCC5=CC(=C(C(=C5)OC)OC)OC

InChI

InChI=1S/C37H49N3O5S/c1-27(2)37(36(41)38(3)30-14-8-10-16-34(30)46-37)29-13-7-9-15-31(29)45-24-12-11-18-39-20-22-40(23-21-39)19-17-28-25-32(42-4)35(44-6)33(26-28)43-5/h7-10,13-16,25-27H,11-12,17-24H2,1-6H3/t37-/m1/s1

InChIKey

JSLZUBLGGPEVQN-DIPNUNPCSA-N

Compound name

(2R)-4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-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]+	648.34658	260.1
[M+Na]+	670.32852	261.3
[M-H]-	646.33202	266.2
[M+NH4]+	665.37312	258.9
[M+K]+	686.30246	255.6
[M+H-H2O]+	630.33656	244.9
[M+HCOO]-	692.33750	262.3
[M+CH3COO]-	706.35315	270.6
[M+Na-2H]-	668.31397	253.5
[M]+	647.33875	265.1
[M]-	647.33985	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.34658

260.1

[M+Na]+

670.32852

261.3

[M-H]-

646.33202

266.2

[M+NH4]+

665.37312

258.9

[M+K]+

686.30246

255.6

[M+H-H2O]+

630.33656

244.9

[M+HCOO]-

692.33750

262.3

[M+CH3COO]-

706.35315

270.6

[M+Na-2H]-

668.31397

253.5

[M]+

647.33875

265.1

[M]-

647.33985

265.1

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

Hoe 166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe