CID 20056895

Flexixanthin

Structural Information

Molecular Formula
C40H54O3
SMILES
CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O)/C)/C
InChI
InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-40(9,10)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)38(42)37(41)29-39(36,7)8/h11-27,37,41,43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+
InChIKey
LLKMUZAISVDKFO-WYRSRSBYSA-N
Compound name
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

582.4073 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41458 236.4
[M+Na]+ 605.39652 241.0
[M+NH4]+ 600.44112 235.8
[M+K]+ 621.37046 237.5
[M-H]- 581.40002 232.1
[M+Na-2H]- 603.38197 239.6
[M]+ 582.40675 235.5
[M]- 582.40785 235.5
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

patents stripe