CID 131752205

Mutatoxanthin

Structural Information

Molecular Formula
C40H56O3
SMILES
CC1=C(C(CC(C1)O)(C)C)/C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C2C=C3C(CC(CC3(O2)C)O)(C)C)\C)\C
InChI
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21-,28-15+,29-16+,30-18+,31-20+
InChIKey
IFYMEZNJCAQUME-MTCCZOJNSA-N
Compound name
2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-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

1
References

35
Patents

584.423 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 249.6
[M+Na]+ 607.41222 254.4
[M+NH4]+ 602.45682 255.5
[M+K]+ 623.38616 243.5
[M-H]- 583.41572 249.8
[M+Na-2H]- 605.39767 248.8
[M]+ 584.42245 250.2
[M]- 584.42355 250.2
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

No patent data available for this compound.