CID 168010311
Anabaenopeptin ap820ne
Structural Information
- Molecular Formula
- C42H60N8O9
- SMILES
- CC(C)CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)C)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCC3=CC=CC=C3
- InChI
- InChI=1S/C42H60N8O9/c1-25(2)22-31-38(54)45-30(20-19-27-14-8-6-9-15-27)40(56)50(5)33(24-34(43)51)39(55)47-32(23-28-16-10-7-11-17-28)36(52)44-21-13-12-18-29(37(53)46-31)48-42(59)49-35(26(3)4)41(57)58/h6-11,14-17,25-26,29-33,35H,12-13,18-24H2,1-5H3,(H2,43,51)(H,44,52)(H,45,54)(H,46,53)(H,47,55)(H,57,58)(H2,48,49,59)
- InChIKey
- KXULYPSIHVLGGX-UHFFFAOYSA-N
- Compound name
- 2-[[6-(2-amino-2-oxoethyl)-3-benzyl-7-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 821.45558 | 289.3 |
[M+Na]+ | 843.43752 | 291.3 |
[M-H]- | 819.44102 | 281.5 |
[M+NH4]+ | 838.48212 | 287.1 |
[M+K]+ | 859.41146 | 270.5 |
[M+H-H2O]+ | 803.44556 | 256.4 |
[M+HCOO]- | 865.44650 | 287.5 |
[M+CH3COO]- | 879.46215 | 290.1 |
[M+Na-2H]- | 841.42297 | 302.1 |
[M]+ | 820.44775 | 307.4 |
[M]- | 820.44885 | 307.4 |
Literature stripe
Patent stripe
No patent data available for this compound.