CID 171120493

Mactraxanthin 3-gondoate 3'-palmitate

Structural Information

Molecular Formula
C76H126O8
SMILES
CCCCCCCCCCCCCCCC(=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)CCCCCCCCC/C=C\CCCCCCCC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C76H126O8/c1-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-54-70(78)84-68-60-72(9,10)76(82,74(12,80)62-68)58-56-66(6)52-46-50-64(4)48-44-43-47-63(3)49-45-51-65(5)55-57-75(81)71(7,8)59-67(61-73(75,11)79)83-69(77)53-41-39-37-35-33-31-26-24-22-20-18-16-14-2/h27-28,43-52,55-58,67-68,79-82H,13-26,29-42,53-54,59-62H2,1-12H3/b28-27-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75+,76+/m0/s1
InChIKey
VARHQVKZWMQLEM-RNCUVRSCSA-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] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1166.9453 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.9526 341.2
[M+Na]+ 1189.9345 345.0
[M-H]- 1165.9380 335.7
[M+NH4]+ 1184.9791 350.5
[M+K]+ 1205.9085 357.5
[M+H-H2O]+ 1149.9426 339.1
[M+HCOO]- 1211.9435 333.8
[M+CH3COO]- 1225.9592 348.5
[M+Na-2H]- 1187.9200 319.5
[M]+ 1166.9448 341.5
[M]- 1166.9458 341.5
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.