CID 171120503

Mactraxanthin 3-myristate 3'-palmitate

Structural Information

Molecular Formula
C70H116O8
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@]([C@](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@@]2([C@](C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C70H116O8/c1-13-15-17-19-21-23-25-26-28-30-32-34-36-48-64(72)78-62-54-66(9,10)70(76,68(12,74)56-62)52-50-60(6)46-40-44-58(4)42-38-37-41-57(3)43-39-45-59(5)49-51-69(75)65(7,8)53-61(55-67(69,11)73)77-63(71)47-35-33-31-29-27-24-22-20-18-16-14-2/h37-46,49-52,61-62,73-76H,13-36,47-48,53-56H2,1-12H3/b38-37+,43-39+,44-40+,51-49+,52-50+,57-41+,58-42+,59-45+,60-46+/t61-,62-,67+,68+,69+,70+/m0/s1
InChIKey
DIGWIMZNCUOFBK-GSTZMYCASA-N
Compound name
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-1,2-dihydroxy-2,6,6-trimethyl-4-tetradecanoyloxycyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,4-dihydroxy-3,5,5-trimethylcyclohexyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1084.8671 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.8744 328.9
[M+Na]+ 1107.8563 333.0
[M-H]- 1083.8598 324.6
[M+NH4]+ 1102.9009 337.9
[M+K]+ 1123.8303 343.7
[M+H-H2O]+ 1067.8644 327.0
[M+HCOO]- 1129.8653 322.6
[M+CH3COO]- 1143.8810 336.3
[M+Na-2H]- 1105.8418 308.4
[M]+ 1084.8666 328.0
[M]- 1084.8676 328.0
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.