CID 3010636

(17s,10ar,7ar)-17-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,7'-7,8,11,10a,7a-pentahydronaphtho[2,1-f]isobenzofuran]-16-one

Structural Information

Molecular Formula
C28H28O5S2
SMILES
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@H](COC3=O)C4(C5=C2C6=CC=CC=C6C=C5)SCCCS4
InChI
InChI=1S/C28H28O5S2/c1-30-21-13-17(14-22(31-2)26(21)32-3)23-24-18-8-5-4-7-16(18)9-10-19(24)28(34-11-6-12-35-28)20-15-33-27(29)25(20)23/h4-5,7-10,13-14,20,23,25H,6,11-12,15H2,1-3H3/t20-,23-,25-/m0/s1
InChIKey
RCOHCWLDZKXXEO-OPHFCASCSA-N
Compound name
(7'aR,10'aR,11'S)-11'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,7'-7a,8,10a,11-tetrahydronaphtho[2,1-f][2]benzofuran]-10'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.13782 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.14510 213.7
[M+Na]+ 531.12704 220.5
[M-H]- 507.13054 223.2
[M+NH4]+ 526.17164 226.5
[M+K]+ 547.10098 216.6
[M+H-H2O]+ 491.13508 206.4
[M+HCOO]- 553.13602 216.7
[M+CH3COO]- 567.15167 221.1
[M+Na-2H]- 529.11249 214.6
[M]+ 508.13727 218.3
[M]- 508.13837 218.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.