CID 131752236

(3s,3's,5r,5'r,6r)-3,6-epoxy-5,6-dihydro-3',5,8'-trihydroxy-beta,kappa-caroten-6'-one

Structural Information

Molecular Formula
C40H56O5
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=C\C(=O)C1(CCC(C1(C)C)O)C)\O)/C=C/C=C(\C)/C=C/C23C(CC(O2)CC3(C)O)(C)C
InChI
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-24-40-36(5,6)26-32(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)33(41)25-35(43)38(9)23-22-34(42)37(38,7)8/h11-21,24-25,32,34,41-42,44H,22-23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,24-21+,28-15+,29-16+,30-18+,31-20+,33-25-
InChIKey
JBFAUTAUPAPLMY-UQDXBYLISA-N
Compound name
(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-(3-hydroxy-1,2,2-trimethylcyclopentyl)-19-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

616.4128 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.42008 244.2
[M+Na]+ 639.40202 242.0
[M+NH4]+ 634.44662 249.7
[M+K]+ 655.37596 235.5
[M-H]- 615.40552 239.0
[M+Na-2H]- 637.38747 241.6
[M]+ 616.41225 242.0
[M]- 616.41335 242.0
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.