CID 3010634

(3s,4r)-3-[1-hydroxy-1-(3,4,5-trimethoxy-phenyl)-methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)-dihydro-furan-2-one

Structural Information

Molecular Formula
C28H30O6S2
SMILES
COC1=CC(=CC(=C1OC)OC)C([C@@H]2[C@H](COC2=O)C3(SCCCS3)C4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C28H30O6S2/c1-31-22-14-19(15-23(32-2)26(22)33-3)25(29)24-21(16-34-27(24)30)28(35-11-6-12-36-28)20-10-9-17-7-4-5-8-18(17)13-20/h4-5,7-10,13-15,21,24-25,29H,6,11-12,16H2,1-3H3/t21-,24-,25?/m0/s1
InChIKey
BQSNXACHPVEBPX-KDPSXISJSA-N
Compound name
(3S,4R)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.1484 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.15568 220.4
[M+Na]+ 549.13762 224.6
[M-H]- 525.14112 231.3
[M+NH4]+ 544.18222 229.0
[M+K]+ 565.11156 221.3
[M+H-H2O]+ 509.14566 213.1
[M+HCOO]- 571.14660 224.6
[M+CH3COO]- 585.16225 226.9
[M+Na-2H]- 547.12307 217.8
[M]+ 526.14785 224.2
[M]- 526.14895 224.2
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.