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
None
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]+ 603.44081 233.2
[M+Na]+ 625.42275 235.4
[M-H]- 601.42625 234.2
[M+NH4]+ 620.46735 239.6
[M+K]+ 641.39669 230.4
[M+H-H2O]+ 585.43079 233.1
[M+HCOO]- 647.43173 232.0
[M+CH3COO]- 661.44738 257.3
[M+Na-2H]- 623.40820 226.2
[M]+ 602.43298 234.4
[M]- 602.43408 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.