CID 163057321
[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(1r)-3,5,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 9-methyldecanoate
Structural Information
- Molecular Formula
- C57H86O7
- SMILES
- CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CCCCCCCC(C)C)O)O)O)C)/C)/C
- InChI
- InChI=1S/C57H86O7/c1-40(2)23-16-14-13-15-17-31-51(58)62-39-50-52(59)53(60)54(61)55(64-50)63-47-37-46(8)49(57(11,12)38-47)35-33-44(6)29-21-27-42(4)25-19-18-24-41(3)26-20-28-43(5)32-34-48-45(7)30-22-36-56(48,9)10/h18-21,24-29,32-35,40,47,50,52-55,59-61H,13-17,22-23,30-31,36-39H2,1-12H3/b19-18+,26-20+,27-21+,34-32+,35-33+,41-24+,42-25+,43-28+,44-29+/t47-,50-,52-,53+,54-,55-/m1/s1
- InChIKey
- AOPPEYCPJLSBEA-XLNWUHDTSA-N
- Compound name
- [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 9-methyldecanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 883.64458 | 286.0 |
[M+Na]+ | 905.62652 | 296.4 |
[M-H]- | 881.63002 | 286.7 |
[M+NH4]+ | 900.67112 | 296.4 |
[M+K]+ | 921.60046 | 299.4 |
[M+H-H2O]+ | 865.63456 | 289.7 |
[M+HCOO]- | 927.63550 | 298.0 |
[M+CH3COO]- | 941.65115 | 315.2 |
[M+Na-2H]- | 903.61197 | 270.7 |
[M]+ | 882.63675 | 283.7 |
[M]- | 882.63785 | 283.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.