CID 484307
Chembl74166
Structural Information
- Molecular Formula
- C43H56N6O9
- 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=CC=C(C=C4)O)NC(=O)C)O)C=C2
- InChI
- InChI=1S/C43H56N6O9/c1-25(2)36-41(55)44-20-9-21-58-32-18-14-30(15-19-32)24-35(40(54)48-36)47-43(57)38(52)33(22-28-10-7-6-8-11-28)46-42(56)37(26(3)4)49-39(53)34(45-27(5)50)23-29-12-16-31(51)17-13-29/h6-8,10-19,25-26,33-38,51-52H,9,20-24H2,1-5H3,(H,44,55)(H,45,50)(H,46,56)(H,47,57)(H,48,54)(H,49,53)/t33-,34-,35-,36-,37-,38+/m0/s1
- InChIKey
- FLCKUBUGOFHCRF-RHIIWVEJSA-N
- Compound name
- (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)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]+ | 801.41818 | 272.5 |
[M+Na]+ | 823.40012 | 274.0 |
[M-H]- | 799.40362 | 269.5 |
[M+NH4]+ | 818.44472 | 272.7 |
[M+K]+ | 839.37406 | 259.3 |
[M+H-H2O]+ | 783.40816 | 246.0 |
[M+HCOO]- | 845.40910 | 273.5 |
[M+CH3COO]- | 859.42475 | 276.2 |
[M+Na-2H]- | 821.38557 | 288.5 |
[M]+ | 800.41035 | 303.3 |
[M]- | 800.41145 | 303.3 |
Literature stripe
Patent stripe
No patent data available for this compound.