| SpectraBase Spectrum ID |
A8xxa9a9MSp |
| Name |
3-(Hydroxymethyl)-8-oxo-7-[2-(4-pyridyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, diphenylmethyl ester, acetate (ester) |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
557.162056769 u |
| Formula |
C30H27N3O6S |
| InChI |
InChI=1S/C30H27N3O6S/c1-19(34)38-17-23-18-40-29-25(32-24(35)16-20-12-14-31-15-13-20)28(36)33(29)26(23)30(37)39-27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,25,27,29H,16-18H2,1H3,(H,32,35)/t25-,29-/m1/s1 |
| InChIKey |
VZLIYIACWWAOPW-VAVYLYDRSA-N |
| Molecular Weight |
557.621 g/mol |
| SMILES |
N(C(CC1=CC=NC=C1)=O)[C@@]1(C(N2[C@@]1(SCC(COC(=O)C)=C2C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)[H])=O)[H] |
![3-(Hydroxymethyl)-8-oxo-7-[2-(4-pyridyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, diphenylmethyl ester, acetate (ester)](/api/spectrum/A8xxa9a9MSp/structure.png?h=300&w=458 "3-(Hydroxymethyl)-8-oxo-7-[2-(4-pyridyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, diphenylmethyl ester, acetate (ester)")
