CID 15297484

Cycloviolaxanthin

Structural Information

Molecular Formula
C40H56O4
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@]2(O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@H](CC3(C)C)C[C@]4(O)C)\C
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(43-39)27-37(39,9)41)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(44-40)28-38(40,10)42/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40+/m0/s1
InChIKey
RZEVGLVRLUDYEA-AOXVFRMFSA-N
Compound name
(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

600.41785 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.425126 246.9
[M+Na]+ 623.407068 250.3
[M-H]- 599.410574 248.0
[M+NH4]+ 618.451673 266.9
[M+K]+ 639.381008 240.5
[M+H-H2O]+ 583.415110 249.5
[M+HCOO]- 645.416051 249.1
[M+CH3COO]- 659.431701 254.3
[M+Na-2H]- 621.392516 238.4
[M]+ 600.41730142 248.8
[M]- 600.41839858 248.8
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.