CID 14408309

4,4'-dihydroxydiatoxanthin

Structural Information

Molecular Formula
C40H54O4
SMILES
CC1=C(C(C[C@@H]([C@H]1O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C([C@@H]([C@H](CC2(C)C)O)O)C)/C)/C
InChI
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-,38-/m0/s1
InChIKey
VEIYFRCLVGFITE-KGYGXLTASA-N
Compound name
(1S,2S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.4022 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.40948 248.3
[M+Na]+ 621.39142 253.1
[M-H]- 597.39492 246.5
[M+NH4]+ 616.43602 253.3
[M+K]+ 637.36536 240.4
[M+H-H2O]+ 581.39946 239.0
[M+HCOO]- 643.40040 247.4
[M+CH3COO]- 657.41605 258.4
[M+Na-2H]- 619.37687 232.7
[M]+ 598.40165 239.3
[M]- 598.40275 239.3
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.