CID 455061

Toxiusol

Structural Information

Molecular Formula
C36H54O8S2
SMILES
C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@@]3(CCC[C@@H]4C3=CC[C@H]([C@@]4(C)CC5=C(C=CC(=C5)OS(=O)(=O)O)OS(=O)(=O)O)C)C
InChI
InChI=1S/C36H54O8S2/c1-24-12-15-28-30(10-8-18-33(28,3)4)35(24,6)21-20-34(5)19-9-11-31-29(34)16-13-25(2)36(31,7)23-26-22-27(43-45(37,38)39)14-17-32(26)44-46(40,41)42/h10,14,16-17,22,24-25,28,31H,8-9,11-13,15,18-21,23H2,1-7H3,(H,37,38,39)(H,40,41,42)/t24-,25+,28-,31+,34-,35+,36+/m0/s1
InChIKey
IDKFTCRFJYOYKG-ZXGJXZSTSA-N
Compound name
[2-[[(1R,2R,5S,8aS)-5-[2-[(1R,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

678.326 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.33328 245.2
[M+Na]+ 701.31522 245.4
[M-H]- 677.31872 247.0
[M+NH4]+ 696.35982 252.3
[M+K]+ 717.28916 243.4
[M+H-H2O]+ 661.32326 238.2
[M+HCOO]- 723.32420 237.2
[M+CH3COO]- 737.33985 266.5
[M+Na-2H]- 699.30067 252.0
[M]+ 678.32545 249.1
[M]- 678.32655 249.1
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

patents stripe