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 237.2
[M+Na]+ 625.42275 242.9
[M+NH4]+ 620.46735 245.3
[M+K]+ 641.39669 230.4
[M-H]- 601.42625 243.6
[M+Na-2H]- 623.40820 241.8
[M]+ 602.43298 241.2
[M]- 602.43408 241.2
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.