PubChemLite - Chembl169535 (C32H37NO7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=CC=N2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C32H37NO7S2/c1-20(2)32(15-14-22-10-12-23(34)13-11-22)19-25(35)29(30(36)39-32)41-27-17-21(3)26(18-24(27)31(4,5)6)40-42(37,38)28-9-7-8-16-33-28/h7-13,16-18,20,34-35H,14-15,19H2,1-6H3

InChIKey

QKTRUPODXXGMCD-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] pyridine-2-sulfonate

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]+	612.20848	240.9
[M+Na]+	634.19042	244.6
[M-H]-	610.19392	248.4
[M+NH4]+	629.23502	241.1
[M+K]+	650.16436	240.6
[M+H-H2O]+	594.19846	231.1
[M+HCOO]-	656.19940	241.7
[M+CH3COO]-	670.21505	255.1
[M+Na-2H]-	632.17587	241.3
[M]+	611.20065	247.3
[M]-	611.20175	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.20848

240.9

[M+Na]+

634.19042

244.6

[M-H]-

610.19392

248.4

[M+NH4]+

629.23502

241.1

[M+K]+

650.16436

240.6

[M+H-H2O]+

594.19846

231.1

[M+HCOO]-

656.19940

241.7

[M+CH3COO]-

670.21505

255.1

[M+Na-2H]-

632.17587

241.3

[M]+

611.20065

247.3

[M]-

611.20175

247.3

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

Chembl169535

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe