PubChemLite - Nsc648091 (C25H28O8S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(C2C(COC2=O)C3(SCCCS3)C4=CC5=C(C=C4)OCO5)O

InChI

InChI=1S/C25H28O8S2/c1-28-19-9-14(10-20(29-2)23(19)30-3)22(26)21-16(12-31-24(21)27)25(34-7-4-8-35-25)15-5-6-17-18(11-15)33-13-32-17/h5-6,9-11,16,21-22,26H,4,7-8,12-13H2,1-3H3

InChIKey

SCWJXLRIZVMXHM-UHFFFAOYSA-N

Compound name

4-[2-(1,3-benzodioxol-5-yl)-1,3-dithian-2-yl]-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-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]+	521.12984	214.9
[M+Na]+	543.11178	219.8
[M-H]-	519.11528	228.1
[M+NH4]+	538.15638	223.5
[M+K]+	559.08572	220.9
[M+H-H2O]+	503.11982	211.9
[M+HCOO]-	565.12076	219.2
[M+CH3COO]-	579.13641	222.8
[M+Na-2H]-	541.09723	212.3
[M]+	520.12201	221.8
[M]-	520.12311	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.12984

214.9

[M+Na]+

543.11178

219.8

[M-H]-

519.11528

228.1

[M+NH4]+

538.15638

223.5

[M+K]+

559.08572

220.9

[M+H-H2O]+

503.11982

211.9

[M+HCOO]-

565.12076

219.2

[M+CH3COO]-

579.13641

222.8

[M+Na-2H]-

541.09723

212.3

[M]+

520.12201

221.8

[M]-

520.12311

221.8

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

Nsc648091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe