CID 12112747

Luteoxanthin

Structural Information

Molecular Formula
C40H56O4
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C
InChI
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34?,38+,39+,40-/m0/s1
InChIKey
YNNRPBRNWWIQPQ-MAAFUUECSA-N
Compound name
(6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

437
Patents

600.41785 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 236.0
[M+Na]+ 623.40707 239.4
[M-H]- 599.41057 239.7
[M+NH4]+ 618.45167 244.1
[M+K]+ 639.38101 235.1
[M+H-H2O]+ 583.41511 235.2
[M+HCOO]- 645.41605 234.7
[M+CH3COO]- 659.43170 258.6
[M+Na-2H]- 621.39252 229.7
[M]+ 600.41730 239.1
[M]- 600.41840 239.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe