CID 455064

Shaagrockol b

Structural Information

Molecular Formula
C36H56O12S2
SMILES
C[C@@H]1CC[C@H]2[C@@]([C@]1(CC[C@@]3(CCC[C@@]([C@@H]3CCC(=O)C)(C)C(=O)CC4=C(C=CC(=C4)OS(=O)(=O)O)OS(=O)(=O)O)C)O)(CCCC(O2)(C)C)C
InChI
InChI=1S/C36H56O12S2/c1-24-10-15-31-35(7,19-8-16-32(3,4)46-31)36(24,39)21-20-33(5)17-9-18-34(6,29(33)14-11-25(2)37)30(38)23-26-22-27(47-49(40,41)42)12-13-28(26)48-50(43,44)45/h12-13,22,24,29,31,39H,8-11,14-21,23H2,1-7H3,(H,40,41,42)(H,43,44,45)/t24-,29-,31+,33+,34-,35+,36-/m1/s1
InChIKey
AVUDWUZSFCWKAL-AETFWWFYSA-N
Compound name
[2-[2-[(1R,2R,3S)-3-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-1,3-dimethyl-2-(3-oxobutyl)cyclohexyl]-2-oxoethyl]-4-sulfooxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.3213 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.32858 246.6
[M+Na]+ 767.31052 241.4
[M-H]- 743.31402 246.9
[M+NH4]+ 762.35512 248.5
[M+K]+ 783.28446 248.4
[M+H-H2O]+ 727.31856 243.1
[M+HCOO]- 789.31950 236.6
[M+CH3COO]- 803.33515 270.6
[M+Na-2H]- 765.29597 254.6
[M]+ 744.32075 250.3
[M]- 744.32185 250.3
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

No patent data available for this compound.