CID 3047539

1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-(acetylamino)ethyl)thio)-6-(1-hydroxyethyl)-7-oxo-, (5r-(5-alpha,6-alpha(r*)))-

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 173.1
[M+Na]+ 337.08285 175.5
[M-H]- 313.08635 172.7
[M+NH4]+ 332.12745 180.8
[M+K]+ 353.05679 176.5
[M+H-H2O]+ 297.09089 161.0
[M+HCOO]- 359.09183 182.5
[M+CH3COO]- 373.10748 207.4
[M+Na-2H]- 335.06830 167.7
[M]+ 314.09308 184.3
[M]- 314.09418 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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