CID 171990381
Noducyclamide a3
Structural Information
- Molecular Formula
- C58H93N11O14
- SMILES
- CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N3C[C@@H](C[C@H]3C(=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)NCC(=O)N1)CC(C)C)C(C)C)C(C)C)CC(C)C)CC4=CC=C(C=C4)O)O)O)CCC(=O)N
- InChI
- InChI=1S/C58H93N11O14/c1-10-11-12-13-14-15-36-25-47(74)62-40(20-21-46(59)73)57(82)69-30-39(72)27-45(69)58(83)68-29-38(71)26-44(68)54(79)64-43(24-35-16-18-37(70)19-17-35)52(77)63-42(23-32(4)5)53(78)66-50(34(8)9)56(81)67-49(33(6)7)55(80)65-41(22-31(2)3)51(76)60-28-48(75)61-36/h16-19,31-34,36,38-45,49-50,70-72H,10-15,20-30H2,1-9H3,(H2,59,73)(H,60,76)(H,61,75)(H,62,74)(H,63,77)(H,64,79)(H,65,80)(H,66,78)(H,67,81)/t36-,38-,39-,40+,41+,42-,43+,44+,45+,49-,50+/m1/s1
- InChIKey
- OHIYJYWUFFGUNA-KGIBTFFPSA-N
- Compound name
- 3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S,36R)-13-heptyl-5,36-dihydroxy-31-[(4-hydroxyphenyl)methyl]-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-22,25-di(propan-2-yl)-1,7,10,14,17,20,23,26,29,32-decazatricyclo[32.3.0.03,7]heptatriacontan-9-yl]propanamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1168.6976 | 316.0 |
[M+Na]+ | 1190.6795 | 316.5 |
[M-H]- | 1166.6830 | 303.3 |
[M+NH4]+ | 1185.7241 | 310.8 |
[M+K]+ | 1206.6535 | 296.8 |
[M+H-H2O]+ | 1150.6876 | 282.6 |
[M+HCOO]- | 1212.6885 | 310.5 |
[M+CH3COO]- | 1226.7042 | 312.3 |
[M+Na-2H]- | 1188.6650 | 310.9 |
[M]+ | 1167.6898 | 317.4 |
[M]- | 1167.6908 | 317.4 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.