CID 16727531

Tocopheryl-curcumin

Structural Information

Molecular Formula
C87H124O14
SMILES
CC1=C(C(=C(C2=C1O[C@@](CC2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C)OC(=O)CCC(=O)OC3=C(C=C(C=C3)/C=C/C(=O)CC(=O)/C=C/C4=CC(=C(C=C4)OC(=O)CCC(=O)OC5=C(C6=C(O[C@@](CC6)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C(=C5C)C)C)OC)OC)C
InChI
InChI=1S/C87H124O14/c1-56(2)25-19-27-58(5)29-21-31-60(7)33-23-49-86(15)51-47-72-66(13)82(62(9)64(11)84(72)100-86)98-80(92)45-43-78(90)96-74-41-37-68(53-76(74)94-17)35-39-70(88)55-71(89)40-36-69-38-42-75(77(54-69)95-18)97-79(91)44-46-81(93)99-83-63(10)65(12)85-73(67(83)14)48-52-87(16,101-85)50-24-34-61(8)32-22-30-59(6)28-20-26-57(3)4/h35-42,53-54,56-61H,19-34,43-52,55H2,1-18H3/b39-35+,40-36+/t58-,59-,60-,61-,86-,87-/m1/s1
InChIKey
SRKKSWHQJAPJLQ-IHAKOLFPSA-N
Compound name
1-O-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1392.899 Da
Monoisotopic Mass

24.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1393.9063 355.7
[M+Na]+ 1415.8882 362.6
[M-H]- 1391.8917 366.6
[M+NH4]+ 1410.9328 361.4
[M+K]+ 1431.8622 339.1
[M+H-H2O]+ 1375.8963 340.2
[M+HCOO]- 1437.8972 360.7
[M+CH3COO]- 1451.9129 397.0
[M+Na-2H]- 1413.8737 391.7
[M]+ 1392.8985 397.6
[M]- 1392.8995 397.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.