CID 455066

Shaagrockol c

Structural Information

Molecular Formula
C36H56O10S2
SMILES
C[C@@H]1CC[C@H]2[C@@]([C@]1(CC[C@@]3(CCC[C@@]4([C@@H]3CCC(=C4CC5=C(C=CC(=C5)OS(=O)(=O)O)OS(=O)(=O)O)C)C)C)O)(CCCC(O2)(C)C)C
InChI
InChI=1S/C36H56O10S2/c1-24-10-14-30-33(5,20-21-36(37)25(2)11-15-31-35(36,7)19-8-16-32(3,4)44-31)17-9-18-34(30,6)28(24)23-26-22-27(45-47(38,39)40)12-13-29(26)46-48(41,42)43/h12-13,22,25,30-31,37H,8-11,14-21,23H2,1-7H3,(H,38,39,40)(H,41,42,43)/t25-,30-,31+,33+,34+,35+,36-/m1/s1
InChIKey
UAYBDWUZGMYDRK-DNXQUZTMSA-N
Compound name
[2-[[(4aR,5S,8aR)-5-[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]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.3315 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.33878 248.6
[M+Na]+ 735.32072 246.1
[M-H]- 711.32422 250.0
[M+NH4]+ 730.36532 253.2
[M+K]+ 751.29466 250.4
[M+H-H2O]+ 695.32876 243.0
[M+HCOO]- 757.32970 238.1
[M+CH3COO]- 771.34535 266.2
[M+Na-2H]- 733.30617 256.9
[M]+ 712.33095 250.0
[M]- 712.33205 250.0
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.