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]+ 1167.952576 341.2
[M+Na]+ 1189.934518 345.0
[M-H]- 1165.938024 335.7
[M+NH4]+ 1184.979123 350.5
[M+K]+ 1205.908458 357.5
[M+H-H2O]+ 1149.942560 339.1
[M+HCOO]- 1211.943501 333.8
[M+CH3COO]- 1225.959151 348.5
[M+Na-2H]- 1187.919966 319.5
[M]+ 1166.94475142 341.5
[M]- 1166.94584858 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.