CID 15298697

3,6-epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol

Structural Information

Molecular Formula
C40H58O5
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12C(CC(O1)CC2(C)O)(C)C)/C=C/C=C(\C)/C=C/C3(C(CC(CC3(C)O)O)(C)C)O
InChI
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)26-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)27-34(45-40)28-38(40,10)43/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
VIOJJXRZEGPFSJ-DKLMTRRASA-N
Compound name
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

618.4284 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.43568 240.0
[M+Na]+ 641.41762 239.4
[M+NH4]+ 636.46222 247.2
[M+K]+ 657.39156 228.7
[M-H]- 617.42112 235.7
[M+Na-2H]- 639.40307 239.8
[M]+ 618.42785 238.7
[M]- 618.42895 238.7
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.