CID 5748895
114094-27-8
Structural Information
- Molecular Formula
- C31H34N8O8S
- SMILES
- CCC(=O)N1CCN(CC1)C2=NC=C3C(=O)C(=CNC3=N2)C(=O)NC(C4=CC=C(C=C4)O)C(=O)N[C@H]5[C@@H]6N(C5=O)[C@H](C(S6)(C)C)C(=O)O
- InChI
- InChI=1S/C31H34N8O8S/c1-4-19(41)37-9-11-38(12-10-37)30-33-13-17-22(42)18(14-32-24(17)36-30)25(43)34-20(15-5-7-16(40)8-6-15)26(44)35-21-27(45)39-23(29(46)47)31(2,3)48-28(21)39/h5-8,13-14,20-21,23,28,40H,4,9-12H2,1-3H3,(H,34,43)(H,35,44)(H,46,47)(H,32,33,36,42)/t20?,21-,23+,28-/m1/s1
- InChIKey
- HBBJDTYURDETBU-RIXUWUERSA-N
- Compound name
- (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[5-oxo-2-(4-propanoylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 679.22933 | 237.8 |
[M+Na]+ | 701.21127 | 242.8 |
[M-H]- | 677.21477 | 230.3 |
[M+NH4]+ | 696.25587 | 238.0 |
[M+K]+ | 717.18521 | 230.0 |
[M+H-H2O]+ | 661.21931 | 218.1 |
[M+HCOO]- | 723.22025 | 239.6 |
[M+CH3COO]- | 737.23590 | 243.3 |
[M+Na-2H]- | 699.19672 | 244.0 |
[M]+ | 678.22150 | 260.4 |
[M]- | 678.22260 | 260.4 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.