PubChemLite - Chembl5270328 (C33H28O8S2)

Structural Information

Molecular Formula

SMILES

C1CSSC1CCCCC(=O)OC2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O

InChI

InChI=1S/C33H28O8S2/c34-26(12-6-1-7-21-17-18-42-43-21)39-20-15-13-19(14-16-20)27(28-30(35)22-8-2-4-10-24(22)40-32(28)37)29-31(36)23-9-3-5-11-25(23)41-33(29)38/h2-5,8-11,13-16,21,27,35-36H,1,6-7,12,17-18H2

InChIKey

MKLVBLXKSFJOCO-UHFFFAOYSA-N

Compound name

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate

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]+	617.12984	240.1
[M+Na]+	639.11178	245.6
[M-H]-	615.11528	252.3
[M+NH4]+	634.15638	241.8
[M+K]+	655.08572	242.9
[M+H-H2O]+	599.11982	232.1
[M+HCOO]-	661.12076	245.3
[M+CH3COO]-	675.13641	245.6
[M+Na-2H]-	637.09723	239.3
[M]+	616.12201	248.5
[M]-	616.12311	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.12984

240.1

[M+Na]+

639.11178

245.6

[M-H]-

615.11528

252.3

[M+NH4]+

634.15638

241.8

[M+K]+

655.08572

242.9

[M+H-H2O]+

599.11982

232.1

[M+HCOO]-

661.12076

245.3

[M+CH3COO]-

675.13641

245.6

[M+Na-2H]-

637.09723

239.3

[M]+

616.12201

248.5

[M]-

616.12311

248.5

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

Chembl5270328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe