138333-16-1 (C19H20O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C3=C1S(=O)(=O)CC3)C(=O)[C@@H]4CC(=CC[C@@H]4C2=O)[C@H](C)O

InChI

InChI=1S/C19H20O5S/c1-9-7-15-16(13-5-6-25(23,24)19(9)13)18(22)14-8-11(10(2)20)3-4-12(14)17(15)21/h3,7,10,12,14,20H,4-6,8H2,1-2H3/t10-,12-,14+/m0/s1

InChIKey

COABQUJKOBPJCZ-VHRBIJSZSA-N

Compound name

(6aS,10aR)-9-[(1S)-1-hydroxyethyl]-4-methyl-3,3-dioxo-1,2,6a,7,10,10a-hexahydronaphtho[3,2-e][1]benzothiole-6,11-dione

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]+	361.110426	177.8
[M+Na]+	383.092368	187.2
[M-H]-	359.095874	182.6
[M+NH4]+	378.136973	197.6
[M+K]+	399.066308	182.2
[M+H-H2O]+	343.100410	173.7
[M+HCOO]-	405.101351	187.0
[M+CH3COO]-	419.117001	213.7
[M+Na-2H]-	381.077816	178.0
[M]+	360.10260142	180.6
[M]-	360.10369858	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.110426

177.8

[M+Na]+

383.092368

187.2

[M-H]-

359.095874

182.6

[M+NH4]+

378.136973

197.6

[M+K]+

399.066308

182.2

[M+H-H2O]+

343.100410

173.7

[M+HCOO]-

405.101351

187.0

[M+CH3COO]-

419.117001

213.7

[M+Na-2H]-

381.077816

178.0

[M]+

360.10260142

180.6

[M]-

360.10369858

180.6

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

138333-16-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe