CID 3085284
Nonathymulin
Structural Information
- Molecular Formula
- C33H54N12O15
- SMILES
- C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@@H]1CCC(=O)N1
- InChI
- InChI=1S/C33H54N12O15/c1-15(39-29(55)18-6-8-24(50)40-18)27(53)42-16(4-2-3-9-34)30(56)45-21(14-47)32(58)43-17(5-7-22(35)48)28(54)38-11-25(51)37-12-26(52)41-20(13-46)31(57)44-19(33(59)60)10-23(36)49/h15-21,46-47H,2-14,34H2,1H3,(H2,35,48)(H2,36,49)(H,37,51)(H,38,54)(H,39,55)(H,40,50)(H,41,52)(H,42,53)(H,43,58)(H,44,57)(H,45,56)(H,59,60)/t15-,16-,17-,18-,19-,20-,21-/m0/s1
- InChIKey
- LIFNDDBLJFPEAN-BPSSIEEOSA-N
- Compound name
- (2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 859.39048 | 271.9 |
[M+Na]+ | 881.37242 | 260.5 |
[M-H]- | 857.37592 | 274.4 |
[M+NH4]+ | 876.41702 | 270.3 |
[M+K]+ | 897.34636 | 267.2 |
[M+H-H2O]+ | 841.38046 | 248.2 |
[M+HCOO]- | 903.38140 | 270.2 |
[M+CH3COO]- | 917.39705 | 272.6 |
[M+Na-2H]- | 879.35787 | 309.9 |
[M]+ | 858.38265 | 291.9 |
[M]- | 858.38375 | 291.9 |