CID 3047539

63701-32-6

Structural Information

Molecular Formula
C13H18N2O5S
SMILES
C[C@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C)O
InChI
InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t6-,8-,10+/m1/s1
InChIKey
VUDXUIMGYZQRKK-YNEQXMIYSA-N
Compound name
(5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.09363 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10091 176.4
[M+Na]+ 337.08285 176.7
[M+NH4]+ 332.12745 176.2
[M+K]+ 353.05679 176.8
[M-H]- 313.08635 170.4
[M+Na-2H]- 335.06830 170.8
[M]+ 314.09308 173.2
[M]- 314.09418 173.2
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.