CID 468864

201594-07-2

Structural Information

Molecular Formula
C24H26O7S
SMILES
CCS[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C24H26O7S/c1-5-32-23-14-9-17-16(30-11-31-17)8-13(14)20(21-15(23)10-29-24(21)25)12-6-18(26-2)22(28-4)19(7-12)27-3/h6-9,15,20-21,23H,5,10-11H2,1-4H3/t15-,20+,21-,23+/m0/s1
InChIKey
ZDRROHWAEYFVIA-HJIBZVINSA-N
Compound name
(5S,5aR,8aR,9R)-5-ethylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.13992 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.14720 206.5
[M+Na]+ 481.12914 215.2
[M-H]- 457.13264 218.2
[M+NH4]+ 476.17374 219.1
[M+K]+ 497.10308 215.5
[M+H-H2O]+ 441.13718 202.8
[M+HCOO]- 503.13812 216.7
[M+CH3COO]- 517.15377 216.8
[M+Na-2H]- 479.11459 204.6
[M]+ 458.13937 218.2
[M]- 458.14047 218.2
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.