CID 13932673

Violaxanthin laurate myristate

Structural Information

Molecular Formula
C66H104O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@]2([C@@](O2)(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)OC(=O)CCCCCCCCCCC)C)/C)/C)C
InChI
InChI=1S/C66H104O6/c1-13-15-17-19-21-23-24-26-28-30-32-44-60(68)70-58-50-62(9,10)66(64(12,52-58)72-66)48-46-56(6)42-36-40-54(4)38-34-33-37-53(3)39-35-41-55(5)45-47-65-61(7,8)49-57(51-63(65,11)71-65)69-59(67)43-31-29-27-25-22-20-18-16-14-2/h33-42,45-48,57-58H,13-32,43-44,49-52H2,1-12H3/b34-33+,39-35+,40-36+,47-45+,48-46+,53-37+,54-38+,55-41+,56-42+/t57-,58-,63+,64+,65-,66-/m0/s1
InChIKey
UEWKGZGBKDERGQ-PFUITCLQSA-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] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.78326 Da
Monoisotopic Mass

22.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.79054 326.7
[M+Na]+ 1015.7725 339.1
[M-H]- 991.77598 323.9
[M+NH4]+ 1010.8171 341.2
[M+K]+ 1031.7464 344.1
[M+H-H2O]+ 975.78052 333.4
[M+HCOO]- 1037.7815 337.1
[M+CH3COO]- 1051.7971 316.3
[M+Na-2H]- 1013.7579 315.4
[M]+ 992.78271 339.7
[M]- 992.78381 339.7
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.