CID 171120488

Mactraxanthin 3,3'-dipalmitate

Structural Information

Molecular Formula
C72H120O8
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC([C@]([C@@](C1)(O)C)(O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]2(C(C[C@@H](C[C@]2(O)C)OC(=O)CCCCCCCCCCCCCCC)(C)C)O)\C)\C)/C)/C)(C)C
InChI
InChI=1S/C72H120O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-65(73)79-63-55-67(7,8)71(77,69(11,75)57-63)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-72(78)68(9,10)56-64(58-70(72,12)76)80-66(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,63-64,75-78H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t63-,64-,69+,70+,71+,72+/m0/s1
InChIKey
AQGNENSKYYUOGM-DQWFZEPWSA-N
Compound name
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-4-hexadecanoyloxy-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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1112.8983 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.9056 333.6
[M+Na]+ 1135.8875 337.4
[M-H]- 1111.8910 328.7
[M+NH4]+ 1130.9321 342.7
[M+K]+ 1151.8615 348.9
[M+H-H2O]+ 1095.8956 331.7
[M+HCOO]- 1157.8965 326.7
[M+CH3COO]- 1171.9122 340.7
[M+Na-2H]- 1133.8730 312.6
[M]+ 1112.8978 333.2
[M]- 1112.8988 333.2
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.