CID 155802147
Pahayokolide a
Structural Information
- Molecular Formula
- C72H105N13O20
- SMILES
- C/C=C\1/C(=O)NC(C(=O)N/C(=C/C)/C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CC=CC=C4)CCC(=O)N)O)CC(CC(C(CC(C)C)O)O)OC(=O)C(CC(C)C)N(C)C(=O)C)CCC5=CC=CC=C5)C(C)O)CO
- InChI
- InChI=1S/C72H105N13O20/c1-10-46-63(95)81-52(38-86)66(98)76-47(11-2)64(96)82-60(41(7)87)69(101)78-49(27-26-43-20-14-12-15-21-43)71(103)85-31-19-25-54(85)68(100)79-50(35-45(36-57(90)56(89)33-40(5)6)105-72(104)55(32-39(3)4)83(9)42(8)88)61(93)70(102)77-48(28-29-58(73)91)62(94)74-37-59(92)84-30-18-24-53(84)67(99)80-51(65(97)75-46)34-44-22-16-13-17-23-44/h10-17,20-23,39-41,45,48-57,60-61,86-87,89-90,93H,18-19,24-38H2,1-9H3,(H2,73,91)(H,74,94)(H,75,97)(H,76,98)(H,77,102)(H,78,101)(H,79,100)(H,80,99)(H,81,95)(H,82,96)/b46-10-,47-11+
- InChIKey
- KAWIJJOWYRPPRV-XNHNMQOCSA-N
- Compound name
- [1-[(25E,31Z)-6-(3-amino-3-oxopropyl)-34-benzyl-25,31-di(ethylidene)-9-hydroxy-22-(1-hydroxyethyl)-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1472.7672 | 328.1 |
[M+Na]+ | 1494.7491 | 325.7 |
[M-H]- | 1470.7526 | 321.0 |
[M+NH4]+ | 1489.7937 | 323.2 |
[M+K]+ | 1510.7231 | 307.0 |
[M+H-H2O]+ | 1454.7572 | 291.8 |
[M+HCOO]- | 1516.7581 | 322.3 |
[M+CH3COO]- | 1530.7738 | 323.4 |
[M+Na-2H]- | 1492.7346 | 330.9 |
[M]+ | 1471.7594 | 332.1 |
[M]- | 1471.7604 | 332.1 |
Literature stripe
Patent stripe
No patent data available for this compound.