CID 163179086

[(1s)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e)-18-(4-hydroxy-2,2,6-trimethyl-5-sulfooxycyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohexyl] hydrogen sulfate

Structural Information

Molecular Formula
C40H58O10S2
SMILES
CC1[C@@H](C(CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2C(C(C(CC2(C)C)O)OS(=O)(=O)O)C)/C)/C)(C)C)O)OS(=O)(=O)O
InChI
InChI=1S/C40H58O10S2/c1-27(17-13-19-29(3)21-23-33-31(5)37(49-51(43,44)45)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(50-52(46,47)48)36(42)26-40(34,9)10/h11-21,23,31-38,41-42H,25-26H2,1-10H3,(H,43,44,45)(H,46,47,48)/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t31?,32?,33?,34?,35?,36?,37-,38?/m0/s1
InChIKey
YKALPTBJRPYPTF-MQHNHPERSA-N
Compound name
[(1S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-5-sulfooxycyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohexyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.34717 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.35445 282.2
[M+Na]+ 785.33639 283.9
[M-H]- 761.33989 282.9
[M+NH4]+ 780.38099 288.4
[M+K]+ 801.31033 286.2
[M+H-H2O]+ 745.34443 277.5
[M+HCOO]- 807.34537 292.1
[M+CH3COO]- 821.36102 274.5
[M+Na-2H]- 783.32184 266.9
[M]+ 762.34662 282.5
[M]- 762.34772 282.5
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.