CID 455069

(9s,2r)-4-((1s,7s,6r)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0<3,7>]tetradec-6-yl)-14-(hydroxysulfonyloxy)-2,9-dimethyltetracyclo[7.7.0.0<2,6>.0<10,15>]hexadeca-10,12,14-trien-11-yl hydroxysulfonate, sodium salt, sodium salt

Structural Information

Molecular Formula
C36H54O9S2
SMILES
C[C@]12CCCC(C1CC[C@@]3(C(O2)CC[C@]3(C)C4CC5CC[C@]6(C([C@@]5(C4)C)CC7=C(C=CC(=C76)OS(=O)(=O)O)OS(=O)(=O)O)C)C)(C)C
InChI
InChI=1S/C36H54O9S2/c1-31(2)14-8-15-36(7)27(31)12-17-35(6)29(43-36)13-18-34(35,5)23-19-22-11-16-32(3)28(33(22,4)21-23)20-24-25(44-46(37,38)39)9-10-26(30(24)32)45-47(40,41)42/h9-10,22-23,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42)/t22?,23?,27?,28?,29?,32-,33+,34+,35+,36-/m0/s1
InChIKey
KIIYKFQHMKGHBX-GRVSLJGQSA-N
Compound name
[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.3209 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.32818 250.2
[M+Na]+ 717.31012 252.9
[M-H]- 693.31362 253.7
[M+NH4]+ 712.35472 265.9
[M+K]+ 733.28406 251.3
[M+H-H2O]+ 677.31816 250.5
[M+HCOO]- 739.31910 240.5
[M+CH3COO]- 753.33475 252.1
[M+Na-2H]- 715.29557 258.0
[M]+ 694.32035 254.2
[M]- 694.32145 254.2
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.