CID 470164

Chembl485057

Structural Information

Molecular Formula
C24H30O6S
SMILES
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CSC[C@@H]3CC4=CC(=C(C(=C24)OC)OC)OC
InChI
InChI=1S/C24H30O6S/c1-25-17-9-14(10-18(26-2)22(17)28-4)20-16-12-31-11-15(16)7-13-8-19(27-3)23(29-5)24(30-6)21(13)20/h8-10,15-16,20H,7,11-12H2,1-6H3/t15-,16-,20+/m0/s1
InChIKey
QVFHMKZXBFZCMI-TWOQFEAHSA-N
Compound name
(3aR,4S,9aR)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzothiole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

446.1763 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.18358 205.8
[M+Na]+ 469.16552 213.1
[M-H]- 445.16902 214.1
[M+NH4]+ 464.21012 220.0
[M+K]+ 485.13946 210.5
[M+H-H2O]+ 429.17356 198.5
[M+HCOO]- 491.17450 218.5
[M+CH3COO]- 505.19015 233.6
[M+Na-2H]- 467.15097 202.8
[M]+ 446.17575 216.6
[M]- 446.17685 216.6
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.