CID 131841582

7,8-dihydroneoxanthin

Structural Information

Molecular Formula
C40H58O4
SMILES
C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)\C)/CC[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C
InChI
InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,33-34,41-43H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1
InChIKey
XSUSXVIQADSAIA-OSUNZLPHSA-N
Compound name
trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

602.43353 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.440806 233.2
[M+Na]+ 625.422748 235.4
[M-H]- 601.426254 234.2
[M+NH4]+ 620.467353 239.6
[M+K]+ 641.396688 230.4
[M+H-H2O]+ 585.430790 233.1
[M+HCOO]- 647.431731 232.0
[M+CH3COO]- 661.447381 257.3
[M+Na-2H]- 623.408196 226.2
[M]+ 602.43298142 234.4
[M]- 602.43407858 234.4
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.