PubChemLite - Chembl185171 (C28H28O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@@H](COC3=O)C4(C5=CC=CC6=C5C2=CC=C6)SCCCS4

InChI

InChI=1S/C28H28O5S2/c1-30-21-13-17(14-22(31-2)26(21)32-3)24-18-9-4-7-16-8-5-10-19(23(16)18)28(34-11-6-12-35-28)20-15-33-27(29)25(20)24/h4-5,7-10,13-14,20,24-25H,6,11-12,15H2,1-3H3/t20-,24-,25-/m1/s1

InChIKey

LDZHSGPRAIZVNU-NIJXNBFTSA-N

Compound name

(2'R,3'S,7'S)-2'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,8'-5-oxatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene]-4'-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]+	509.14510	222.0
[M+Na]+	531.12704	227.0
[M-H]-	507.13054	231.8
[M+NH4]+	526.17164	234.2
[M+K]+	547.10098	226.6
[M+H-H2O]+	491.13508	216.8
[M+HCOO]-	553.13602	225.0
[M+CH3COO]-	567.15167	228.4
[M+Na-2H]-	529.11249	221.6
[M]+	508.13727	224.6
[M]-	508.13837	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.14510

222.0

[M+Na]+

531.12704

227.0

[M-H]-

507.13054

231.8

[M+NH4]+

526.17164

234.2

[M+K]+

547.10098

226.6

[M+H-H2O]+

491.13508

216.8

[M+HCOO]-

553.13602

225.0

[M+CH3COO]-

567.15167

228.4

[M+Na-2H]-

529.11249

221.6

[M]+

508.13727

224.6

[M]-

508.13837

224.6

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

Chembl185171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe