CID 10460097

Schembl2109497

Structural Information

Molecular Formula
C26H28ClN3O6S
SMILES
CC1([C@H](N2[C@@H](S1)[C@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C(C)(C)OC4=CC=C(C=C4)Cl)C(=O)O)C
InChI
InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17?,18-,19+,22-/m0/s1
InChIKey
BSIJLJGDLNRGBY-MFXLTOHQSA-N
Compound name
(2R,5S,6S)-6-[[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

545.13873 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.14601 226.2
[M+Na]+ 568.12795 226.2
[M-H]- 544.13145 232.2
[M+NH4]+ 563.17255 227.0
[M+K]+ 584.10189 226.6
[M+H-H2O]+ 528.13599 213.6
[M+HCOO]- 590.13693 229.1
[M+CH3COO]- 604.15258 250.5
[M+Na-2H]- 566.11340 222.4
[M]+ 545.13818 239.6
[M]- 545.13928 239.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe