CID 162873137
[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 11-methyldodecanoate
Structural Information
- Molecular Formula
- C59H90O8
- SMILES
- CC1=C(C(C[C@@H](C1)O)(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)CCCCCCCCCC(C)C)O)O)O)C)/C)/C
- InChI
- InChI=1S/C59H90O8/c1-41(2)24-18-16-14-13-15-17-19-31-53(61)65-40-52-54(62)55(63)56(64)57(67-52)66-49-37-47(8)51(59(11,12)39-49)35-33-45(6)30-23-28-43(4)26-21-20-25-42(3)27-22-29-44(5)32-34-50-46(7)36-48(60)38-58(50,9)10/h20-23,25-30,32-35,41,48-49,52,54-57,60,62-64H,13-19,24,31,36-40H2,1-12H3/b21-20+,27-22+,28-23+,34-32+,35-33+,42-25+,43-26+,44-29+,45-30+/t48-,49-,52-,54-,55+,56-,57-/m1/s1
- InChIKey
- HHINJQKIQDURLW-XFMDTAGXSA-N
- Compound name
- [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 11-methyldodecanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 927.67088 | 292.9 |
[M+Na]+ | 949.65282 | 301.3 |
[M-H]- | 925.65632 | 293.4 |
[M+NH4]+ | 944.69742 | 301.9 |
[M+K]+ | 965.62676 | 305.5 |
[M+H-H2O]+ | 909.66086 | 295.2 |
[M+HCOO]- | 971.66180 | 302.5 |
[M+CH3COO]- | 985.67745 | 322.1 |
[M+Na-2H]- | 947.63827 | 275.9 |
[M]+ | 926.66305 | 290.1 |
[M]- | 926.66415 | 290.1 |
Literature stripe
Patent stripe
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