CID 44254510
Lyngbyazothrin c
Structural Information
- Molecular Formula
- C74H109N13O22
- SMILES
- CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)NC(C(=O)N2CCC[C@H]2C(=O)NC(C(C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CCC(=O)N)O)CC(CC(C(CC(C)C)O)O)OC(=O)C(CC5=CC=C(C=C5)O)N(C)C(=O)C)CCC6=CC=C(C=C6)OC)[C@@H](C)O)CO
- InChI
- InChI=1S/C74H109N13O22/c1-10-40(5)61-69(102)81-52(38-88)66(99)77-48(11-2)65(98)83-62(41(6)89)70(103)79-50(27-22-43-20-25-46(108-9)26-21-43)72(105)86-31-12-15-53(86)67(100)80-51(35-47(36-58(93)57(92)33-39(3)4)109-74(107)56(84(8)42(7)90)34-44-18-23-45(91)24-19-44)63(96)71(104)78-49(28-29-59(75)94)64(97)76-37-60(95)85-30-14-17-55(85)73(106)87-32-13-16-54(87)68(101)82-61/h11,18-21,23-26,39-41,47,49-58,61-63,88-89,91-93,96H,10,12-17,22,27-38H2,1-9H3,(H2,75,94)(H,76,97)(H,77,99)(H,78,104)(H,79,103)(H,80,100)(H,81,102)(H,82,101)(H,83,98)/b48-11+/t40-,41+,47?,49-,50?,51?,52-,53-,54-,55-,56?,57?,58?,61+,62-,63?/m0/s1
- InChIKey
- IURIYLBJXOYFRR-RWODJXAHSA-N
- Compound name
- [1-[(3S,12S,19S,28S,31E,34S,37R,40S)-12-(3-amino-3-oxopropyl)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl] 2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1532.7883 | 330.1 |
| [M+Na]+ | 1554.7702 | 328.5 |
| [M-H]- | 1530.7737 | 324.2 |
| [M+NH4]+ | 1549.8148 | 325.9 |
| [M+K]+ | 1570.7442 | 313.2 |
| [M+H-H2O]+ | 1514.7783 | 295.9 |
| [M+HCOO]- | 1576.7792 | 324.9 |
| [M+CH3COO]- | 1590.7949 | 325.8 |
| [M+Na-2H]- | 1552.7557 | 331.8 |
| [M]+ | 1531.7805 | 333.3 |
| [M]- | 1531.7815 | 333.3 |
Literature stripe
Patent stripe
