CID 6474342
2-[(3r,6s,9s,15s,18s,21s,24s,27s,30s)-6-[[4-[(2e)-3,7-dimethylocta-2,6-dienoxy]phenyl]methyl]-9,24,27-triisopropyl-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15,18-disec-butyl-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Structural Information
- Molecular Formula
- C66H105N9O14
- SMILES
- CCC(C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC/C=C(\C)/CCC=C(C)C)C(C)C)C
- InChI
- InChI=1S/C66H105N9O14/c1-20-43(12)56-58(79)67-37-51(76)71(16)54(40(7)8)59(80)68-48(35-46-28-30-47(31-29-46)88-34-32-42(11)26-24-25-38(3)4)66(87)89-45(14)61(82)75-33-23-22-27-49(75)62(83)72(17)55(41(9)10)60(81)69-53(39(5)6)64(85)70(15)50(36-52(77)78)63(84)74(19)57(44(13)21-2)65(86)73(56)18/h25,28-32,39-41,43-45,48-50,53-57H,20-24,26-27,33-37H2,1-19H3,(H,67,79)(H,68,80)(H,69,81)(H,77,78)/b42-32+/t43?,44?,45-,48+,49+,50+,53+,54+,55+,56+,57+/m1/s1
- InChIKey
- ZGXXZAKJJHOZFI-SVJVHXOOSA-N
- Compound name
- 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-6-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1248.7854 | 345.9 |
| [M+Na]+ | 1270.7673 | 347.1 |
| [M-H]- | 1246.7708 | 337.7 |
| [M+NH4]+ | 1265.8119 | 342.0 |
| [M+K]+ | 1286.7413 | 313.4 |
| [M+H-H2O]+ | 1230.7754 | 315.7 |
| [M+HCOO]- | 1292.7763 | 341.5 |
| [M+CH3COO]- | 1306.7920 | 342.7 |
| [M+Na-2H]- | 1268.7528 | 352.1 |
| [M]+ | 1247.7776 | 357.1 |
| [M]- | 1247.7786 | 357.1 |
Literature stripe
Patent stripe
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