CID 171120509

Mactraxanthin 3-stearate 3'-heptadecanoate

Structural Information

Molecular Formula
C75H126O8
SMILES
CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C75H126O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)83-67-59-71(9,10)75(81,73(12,79)61-67)57-55-65(6)51-45-49-63(4)47-43-42-46-62(3)48-44-50-64(5)54-56-74(80)70(7,8)58-66(60-72(74,11)78)82-68(76)52-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h42-51,54-57,66-67,78-81H,13-41,52-53,58-61H2,1-12H3/b43-42+,48-44+,49-45+,56-54+,57-55+,62-46+,63-47+,64-50+,65-51+/t66-,67-,72+,73+,74+,75+/m0/s1
InChIKey
PXWMIJSAJWEKSL-UHLBUPFNSA-N
Compound name
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-4-heptadecanoyloxy-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,4-dihydroxy-3,5,5-trimethylcyclohexyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1154.9453 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1155.9526 340.6
[M+Na]+ 1177.9345 344.0
[M-H]- 1153.9380 334.6
[M+NH4]+ 1172.9791 349.6
[M+K]+ 1193.9085 356.5
[M+H-H2O]+ 1137.9426 338.4
[M+HCOO]- 1199.9435 332.7
[M+CH3COO]- 1213.9592 347.1
[M+Na-2H]- 1175.9200 318.7
[M]+ 1154.9448 340.9
[M]- 1154.9458 340.9
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.