CID 131751705

3,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5-diol

Structural Information

Molecular Formula
C40H56O4
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/C34C(CC(CC3(O4)C)O)(C)C
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19-,32-20+
InChIKey
WBXYNQBROQPCES-CIGGGVHVSA-N
Compound name
6-[(1E,3E,5E,7E,9Z,11Z,13E,15Z,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]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

600.41785 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 234.9
[M+Na]+ 623.40707 239.1
[M+NH4]+ 618.45167 245.0
[M+K]+ 639.38101 228.5
[M-H]- 599.41057 241.5
[M+Na-2H]- 621.39252 238.1
[M]+ 600.41730 239.0
[M]- 600.41840 239.0
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.