CID 470166

(5s,5ar,8ar)-4-methoxy-5-[4-methoxy-3-(phenylmethoxy)phenyl]-5,9,5a,8a-tetrahydro-2h,6h,8h,5ah,8ah--1,3-dioxoleno[4',5'-6,7]naphtho[2,3-c]thiolane

Structural Information

Molecular Formula
C28H28O5S
SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@H]3CSC[C@@H]3CC4=CC5=C(C(=C24)OC)OCO5)OCC6=CC=CC=C6
InChI
InChI=1S/C28H28O5S/c1-29-22-9-8-18(11-23(22)31-13-17-6-4-3-5-7-17)25-21-15-34-14-20(21)10-19-12-24-27(33-16-32-24)28(30-2)26(19)25/h3-9,11-12,20-21,25H,10,13-16H2,1-2H3/t20-,21-,25+/m0/s1
InChIKey
JYZLJHUYBUCGHX-STWLZBDKSA-N
Compound name
(5S,5aR,8aR)-4-methoxy-5-(4-methoxy-3-phenylmethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.16574 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.17302 211.0
[M+Na]+ 499.15496 217.9
[M-H]- 475.15846 224.4
[M+NH4]+ 494.19956 223.3
[M+K]+ 515.12890 215.7
[M+H-H2O]+ 459.16300 204.9
[M+HCOO]- 521.16394 221.8
[M+CH3COO]- 535.17959 220.2
[M+Na-2H]- 497.14041 208.7
[M]+ 476.16519 217.7
[M]- 476.16629 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.