CID 171120489

Mactraxanthin 3,3'-dipalmitoleate

Structural Information

Molecular Formula
C72H116O8
SMILES
CCCCCC/C=C\CCCCCCCC(=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)CCCCCCC/C=C\CCCCCC)(C)C)O)\C)\C)/C)/C)(C)C
InChI
InChI=1S/C72H116O8/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/h23-26,39-48,51-54,63-64,75-78H,13-22,27-38,49-50,55-58H2,1-12H3/b25-23-,26-24-,40-39+,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
GMFJANYNKVBMDQ-IESMDIKRSA-N
Compound name
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-4-[(Z)-hexadec-9-enoyl]oxy-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)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1108.8671 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1109.8744 330.5
[M+Na]+ 1131.8563 335.4
[M-H]- 1107.8598 327.1
[M+NH4]+ 1126.9009 340.1
[M+K]+ 1147.8303 345.9
[M+H-H2O]+ 1091.8644 328.6
[M+HCOO]- 1153.8653 325.2
[M+CH3COO]- 1167.8810 339.2
[M+Na-2H]- 1129.8418 310.3
[M]+ 1108.8666 329.7
[M]- 1108.8676 329.7
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.