CID 13932669

Violaxanthin di-laurate

Structural Information

Molecular Formula
C64H100O6
SMILES
CCCCCCCCCCCC(=O)O[C@H]1CC([C@@]2(O[C@@]2(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)OC(=O)CCCCCCCCCCC)C)\C)\C)/C)/C)(C)C
InChI
InChI=1S/C64H100O6/c1-13-15-17-19-21-23-25-27-29-41-57(65)67-55-47-59(7,8)63(61(11,49-55)69-63)45-43-53(5)39-33-37-51(3)35-31-32-36-52(4)38-34-40-54(6)44-46-64-60(9,10)48-56(50-62(64,12)70-64)68-58(66)42-30-28-26-24-22-20-18-16-14-2/h31-40,43-46,55-56H,13-30,41-42,47-50H2,1-12H3/b32-31+,37-33+,38-34+,45-43+,46-44+,51-35+,52-36+,53-39+,54-40+/t55-,56-,61+,62+,63-,64-/m0/s1
InChIKey
SGLAMULMVFJSAO-NGLPVYKPSA-N
Compound name
[(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-dodecanoyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.752 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.75928 321.8
[M+Na]+ 987.74122 334.5
[M-H]- 963.74472 319.6
[M+NH4]+ 982.78582 336.3
[M+K]+ 1003.7152 338.8
[M+H-H2O]+ 947.74926 328.7
[M+HCOO]- 1009.7502 332.8
[M+CH3COO]- 1023.7659 312.5
[M+Na-2H]- 985.72667 311.1
[M]+ 964.75145 334.6
[M]- 964.75255 334.6
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

No patent data available for this compound.