CID 162975215
[(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 11-methyldodecanoate
Structural Information
- Molecular Formula
- C59H90O7
- 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)CCCCCCCCCC(C)C)O)O)O)C)/C)/C
- InChI
- InChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3/b21-20+,28-22+,29-23+,36-34+,37-35+,43-26+,44-27+,45-30+,46-31+/t49-,52-,54-,55+,56-,57-/m1/s1
- InChIKey
- JEEGARLDXJKPPW-FUHUBYOFSA-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 11-methyldodecanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 911.67592 | 291.7 |
[M+Na]+ | 933.65786 | 301.8 |
[M-H]- | 909.66136 | 291.7 |
[M+NH4]+ | 928.70246 | 302.1 |
[M+K]+ | 949.63180 | 305.5 |
[M+H-H2O]+ | 893.66590 | 295.3 |
[M+HCOO]- | 955.66684 | 303.0 |
[M+CH3COO]- | 969.68249 | 320.3 |
[M+Na-2H]- | 931.64331 | 275.7 |
[M]+ | 910.66809 | 289.6 |
[M]- | 910.66919 | 289.6 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.