CID 10260788
(3s,6s,9s,12r,15s,18s,21s,24s,30s)-30-ethyl-33-((e,1r,2r)-1-hydroxy-2-methyl-hex-4-enyl)-9-(2-hydroxy-2-methyl-propyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Structural Information
- Molecular Formula
- C62H111N11O13
- SMILES
- CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
- InChI
- InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)43(29-34(3)4)54(78)66-48(37(9)10)60(84)69(20)44(30-35(5)6)53(77)63-40(14)52(76)64-41(15)56(80)71(22)46(32-62(16,17)86)59(83)70(21)45(31-36(7)8)58(82)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
- InChIKey
- ODPRYBDBGFBROY-ANCDGSCPSA-N
- Compound name
- (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1218.8436 | 347.4 |
| [M+Na]+ | 1240.8255 | 348.9 |
| [M-H]- | 1216.8290 | 336.6 |
| [M+NH4]+ | 1235.8701 | 342.2 |
| [M+K]+ | 1256.7995 | 312.3 |
| [M+H-H2O]+ | 1200.8336 | 316.4 |
| [M+HCOO]- | 1262.8345 | 341.6 |
| [M+CH3COO]- | 1276.8502 | 342.7 |
| [M+Na-2H]- | 1238.8110 | 347.9 |
| [M]+ | 1217.8358 | 351.0 |
| [M]- | 1217.8368 | 351.0 |
Literature stripe
Patent stripe
