CID 171120485
Mactraxanthin 3-(5z,8z,11z,14z,17z-eicosapentaenoate) 3'-palmitate
Structural Information
- Molecular Formula
- C76H118O8
- 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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(C)O)O)/C)/C)O)(C)O
- InChI
- InChI=1S/C76H118O8/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/h15,17,21,23,27-28,30,32,36,38,43-52,55-58,67-68,79-82H,13-14,16,18-20,22,24-26,29,31,33-35,37,39-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,28-27-,32-30-,38-36-,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
- OHGQYBRYHYLZSD-GSQNOOMRSA-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] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1159.8900 | 335.4 |
[M+Na]+ | 1181.8719 | 341.5 |
[M-H]- | 1157.8754 | 333.0 |
[M+NH4]+ | 1176.9165 | 346.0 |
[M+K]+ | 1197.8459 | 352.1 |
[M+H-H2O]+ | 1141.8800 | 333.5 |
[M+HCOO]- | 1203.8809 | 331.2 |
[M+CH3COO]- | 1217.8966 | 345.7 |
[M+Na-2H]- | 1179.8574 | 315.5 |
[M]+ | 1158.8822 | 335.0 |
[M]- | 1158.8832 | 335.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.