CID 91820154

2-hydroxyadonixanthin

Structural Information

Molecular Formula
C40H54O4
SMILES
CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C([C@@H](C2(C)C)O)O)C)/C)/C
InChI
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t33?,37?,38-/m0/s1
InChIKey
GCRJKTDIGQEUQY-BNIOOLKBSA-N
Compound name
(5R)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

598.4022 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.40948 251.6
[M+Na]+ 621.39142 257.0
[M+NH4]+ 616.43602 245.6
[M+K]+ 637.36536 248.3
[M-H]- 597.39492 244.3
[M+Na-2H]- 619.37687 249.5
[M]+ 598.40165 251.2
[M]- 598.40275 251.2
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.