CID 470165

(5s,5ar,8ar)-5-(3,4-dimethoxy-5-methyl-phenyl)-4-methoxy-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole

Structural Information

Molecular Formula
C23H26O5S
SMILES
CC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CSC[C@@H]3CC4=CC5=C(C(=C24)OC)OCO5
InChI
InChI=1S/C23H26O5S/c1-12-5-13(7-17(24-2)21(12)25-3)19-16-10-29-9-15(16)6-14-8-18-22(28-11-27-18)23(26-4)20(14)19/h5,7-8,15-16,19H,6,9-11H2,1-4H3/t15-,16-,19+/m0/s1
InChIKey
CQSMXLGFTJLEEC-TXPKVOOTSA-N
Compound name
(5S,5aR,8aR)-5-(3,4-dimethoxy-5-methylphenyl)-4-methoxy-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

414.1501 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15738 196.6
[M+Na]+ 437.13932 205.3
[M-H]- 413.14282 207.6
[M+NH4]+ 432.18392 212.5
[M+K]+ 453.11326 203.8
[M+H-H2O]+ 397.14736 192.4
[M+HCOO]- 459.14830 207.6
[M+CH3COO]- 473.16395 207.4
[M+Na-2H]- 435.12477 194.6
[M]+ 414.14955 204.9
[M]- 414.15065 204.9
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.