CID 171120495

Mactraxanthin 3-heptadecanoate 3'-heptadecanoate

Structural Information

Molecular Formula
C74H124O8
SMILES
CCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCC)(C)C)O)\C)\C)/C)/C)(C)C
InChI
InChI=1S/C74H124O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-67(75)81-65-57-69(7,8)73(79,71(11,77)59-65)55-53-63(5)49-43-47-61(3)45-41-42-46-62(4)48-44-50-64(6)54-56-74(80)70(9,10)58-66(60-72(74,12)78)82-68(76)52-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h41-50,53-56,65-66,77-80H,13-40,51-52,57-60H2,1-12H3/b42-41+,47-43+,48-44+,55-53+,56-54+,61-45+,62-46+,63-49+,64-50+/t65-,66-,71+,72+,73+,74+/m0/s1
InChIKey
YSCNUXMIYMZAMF-PCIDVJSWSA-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] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1140.9296 Da
Monoisotopic Mass

24.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.9369 338.3
[M+Na]+ 1163.9188 341.8
[M-H]- 1139.9223 332.7
[M+NH4]+ 1158.9634 347.3
[M+K]+ 1179.8928 354.0
[M+H-H2O]+ 1123.9269 336.2
[M+HCOO]- 1185.9278 330.7
[M+CH3COO]- 1199.9435 345.0
[M+Na-2H]- 1161.9043 316.7
[M]+ 1140.9291 338.3
[M]- 1140.9301 338.3
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.