CID 16132295
Thiopeptin b
Structural Information
- Molecular Formula
- C71H84N18O18S6
- SMILES
- C/C=C/1\C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=S)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C)C(C)C)C(=C5)C(C)O)C)C(C)(C(C)O)O
- InChI
- InChI=1S/C71H84N18O18S6/c1-14-37-63-82-43(22-109-63)59(100)88-52(70(13,106)34(12)92)66-84-45(24-112-66)62(108)87-48-33(11)107-68(105)40-19-36(31(9)90)35-15-16-38(50(93)49(35)78-40)77-46(25(2)3)60(101)75-28(6)54(95)72-26(4)53(94)73-29(7)56(97)89-71(69-85-44(23-113-69)58(99)86-47(32(10)91)61(102)80-37)18-17-39(79-51(71)41-20-111-65(48)81-41)64-83-42(21-110-64)57(98)74-27(5)55(96)76-30(8)67(103)104/h14-16,19-21,23-25,28-29,31-34,38-39,43,46-48,50-52,77,79,90-93,106H,4-5,8,17-18,22H2,1-3,6-7,9-13H3,(H,72,95)(H,73,94)(H,74,98)(H,75,101)(H,76,96)(H,80,102)(H,86,99)(H,87,108)(H,88,100)(H,89,97)(H,103,104)/b37-14+
- InChIKey
- XLCGNZQPUQXSOY-JAVCYFNSSA-N
- Compound name
- 2-[2-[[2-[(11E)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-propan-2-yl-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1669.4608 | 258.4 |
| [M+Na]+ | 1691.4427 | 270.4 |
| [M-H]- | 1667.4462 | 255.3 |
| [M+NH4]+ | 1686.4873 | 261.5 |
| [M+K]+ | 1707.4167 | 256.1 |
| [M+H-H2O]+ | 1651.4508 | 244.7 |
| [M+HCOO]- | 1713.4517 | 262.0 |
| [M+CH3COO]- | 1727.4674 | 263.7 |
| [M+Na-2H]- | 1689.4282 | 259.5 |
| [M]+ | 1668.4530 | 285.7 |
| [M]- | 1668.4540 | 285.7 |
Literature stripe
Patent stripe
