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]+ 599.409476 248.3
[M+Na]+ 621.391418 253.1
[M-H]- 597.394924 246.5
[M+NH4]+ 616.436023 253.3
[M+K]+ 637.365358 240.4
[M+H-H2O]+ 581.399460 239.0
[M+HCOO]- 643.400401 247.4
[M+CH3COO]- 657.416051 258.4
[M+Na-2H]- 619.376866 232.7
[M]+ 598.40165142 239.3
[M]- 598.40274858 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.