CID 484305
Chembl302958
Structural Information
- Molecular Formula
- C45H57N7O8
- SMILES
- CC(C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC(=O)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)C)O)C=C2
- InChI
- InChI=1S/C45H57N7O8/c1-26(2)38-43(57)46-20-11-21-60-32-18-16-30(17-19-32)23-36(41(55)51-38)50-45(59)40(54)35(22-29-12-7-6-8-13-29)49-44(58)39(27(3)4)52-42(56)37(48-28(5)53)24-31-25-47-34-15-10-9-14-33(31)34/h6-10,12-19,25-27,35-40,47,54H,11,20-24H2,1-5H3,(H,46,57)(H,48,53)(H,49,58)(H,50,59)(H,51,55)(H,52,56)/t35-,36-,37-,38-,39-,40+/m0/s1
- InChIKey
- NEFLBYBCIDVAIQ-BYAJYZPISA-N
- Compound name
- (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3R)-4-[[(8S,11S)-7,10-dioxo-8-propan-2-yl-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 824.43418 | 272.2 |
[M+Na]+ | 846.41612 | 275.1 |
[M-H]- | 822.41962 | 269.5 |
[M+NH4]+ | 841.46072 | 273.1 |
[M+K]+ | 862.39006 | 262.9 |
[M+H-H2O]+ | 806.42416 | 246.2 |
[M+HCOO]- | 868.42510 | 273.8 |
[M+CH3COO]- | 882.44075 | 276.3 |
[M+Na-2H]- | 844.40157 | 283.0 |
[M]+ | 823.42635 | 304.9 |
[M]- | 823.42745 | 304.9 |
Literature stripe
Patent stripe
No patent data available for this compound.