CID 154996

Emd 29645

Structural Information

Molecular Formula
C17H15Cl2N3O7S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CN3C=C(C(=O)C(=C3)Cl)Cl)SC1)C(=O)O
InChI
InChI=1S/C17H15Cl2N3O7S/c1-7(23)29-5-8-6-30-16-12(15(26)22(16)13(8)17(27)28)20-11(24)4-21-2-9(18)14(25)10(19)3-21/h2-3,12,16H,4-6H2,1H3,(H,20,24)(H,27,28)/t12-,16-/m1/s1
InChIKey
PIGGEXTUKZGHDX-MLGOLLRUSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

475.00076 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.00804 196.9
[M+Na]+ 497.98998 202.8
[M+NH4]+ 493.03458 196.3
[M+K]+ 513.96392 199.6
[M-H]- 473.99348 193.2
[M+Na-2H]- 495.97543 195.1
[M]+ 475.00021 196.0
[M]- 475.00131 196.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.