CID 162932526

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

Structural Information

Molecular Formula
C40H60O10S2
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=C/C2C(C(C(CC2(C)C)O)OS(=O)(=O)O)C)/C)/C)(C)C)O)OS(=O)(=O)O
InChI
InChI=1S/C40H60O10S2/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/h11-24,31-38,41-42H,25-26H2,1-10H3,(H,43,44,45)(H,46,47,48)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t31?,32?,33?,34?,35?,36?,37-,38?/m0/s1
InChIKey
KMHJHLBHUCBJMZ-ZNWSGOPJSA-N
Compound name
[(1S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-5-sulfooxycyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.3628 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.37008 269.6
[M+Na]+ 787.35202 271.7
[M-H]- 763.35552 270.8
[M+NH4]+ 782.39662 276.8
[M+K]+ 803.32596 274.2
[M+H-H2O]+ 747.36006 264.5
[M+HCOO]- 809.36100 280.9
[M+CH3COO]- 823.37665 278.1
[M+Na-2H]- 785.33747 252.9
[M]+ 764.36225 270.1
[M]- 764.36335 270.1
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.