CID 91819788

3,4-didehydroisozeaxanthin

Structural Information

Molecular Formula
C40H54O2
SMILES
CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=CCC2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-25,38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
MYDXTOWWAMRZLU-DKLMTRRASA-N
Compound name
5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohexa-1,5-dien-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

566.41235 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.41963 248.9
[M+Na]+ 589.40157 256.1
[M+NH4]+ 584.44617 253.0
[M+K]+ 605.37551 243.5
[M-H]- 565.40507 248.5
[M+Na-2H]- 587.38702 249.4
[M]+ 566.41180 249.6
[M]- 566.41290 249.6
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.