CID 11273547

Fucoxanthinol

Structural Information

Molecular Formula
C40H56O5
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O)(C)O
InChI
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,38+,39+,40-/m0/s1
InChIKey
NZEPSBGUXWWWSI-FWFPOGQTSA-N
Compound name
(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

49
References

437
Patents

616.4128 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.42008 233.6
[M+Na]+ 639.40202 235.7
[M-H]- 615.40552 234.5
[M+NH4]+ 634.44662 239.2
[M+K]+ 655.37596 231.4
[M+H-H2O]+ 599.41006 234.4
[M+HCOO]- 661.41100 231.8
[M+CH3COO]- 675.42665 259.6
[M+Na-2H]- 637.38747 226.3
[M]+ 616.41225 235.2
[M]- 616.41335 235.2
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

patents stripe