CID 171120504

Mactraxanthin 3-myristate 3'-palmitoleate

Structural Information

Molecular Formula
C70H114O8
SMILES
CCCCCCCCCCCCCC(=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)CCCCCCC/C=C\CCCCCC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C70H114O8/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/h23,25,37-46,49-52,61-62,73-76H,13-22,24,26-36,47-48,53-56H2,1-12H3/b25-23-,38-37+,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
RHNYTZWQYYCIGB-SUWOJBFMSA-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] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1082.8513 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.8586 327.3
[M+Na]+ 1105.8405 331.9
[M-H]- 1081.8440 323.8
[M+NH4]+ 1100.8851 336.6
[M+K]+ 1121.8145 342.2
[M+H-H2O]+ 1065.8486 325.5
[M+HCOO]- 1127.8495 321.9
[M+CH3COO]- 1141.8652 335.6
[M+Na-2H]- 1103.8260 307.2
[M]+ 1082.8508 326.3
[M]- 1082.8518 326.3
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.