CID 44146399

90821-69-5

Structural Information

Molecular Formula
C13H18N2O4S2
SMILES
C[C@H]([C@H]1[C@@H]2N(C1=O)C(=C(S2)SC3CCNCC3)C(=O)O)O
InChI
InChI=1S/C13H18N2O4S2/c1-6(16)8-10(17)15-9(12(18)19)13(21-11(8)15)20-7-2-4-14-5-3-7/h6-8,11,14,16H,2-5H2,1H3,(H,18,19)/t6-,8-,11-/m1/s1
InChIKey
IQAYVBOQSTUQBD-AZTOOPQRSA-N
Compound name
(5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-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

330.0708 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07808 166.9
[M+Na]+ 353.06002 168.4
[M-H]- 329.06352 165.7
[M+NH4]+ 348.10462 172.4
[M+K]+ 369.03396 167.2
[M+H-H2O]+ 313.06806 155.2
[M+HCOO]- 375.06900 166.0
[M+CH3COO]- 389.08465 202.7
[M+Na-2H]- 351.04547 160.9
[M]+ 330.07025 172.7
[M]- 330.07135 172.7
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

No patent data available for this compound.