CID 24833902

103366-22-9

Structural Information

Molecular Formula
C14H20N2O4S
SMILES
C[C@H](C1[C@H]2CC(=C(N2C1=O)C(=O)O)SC3CCNCC3)O
InChI
InChI=1S/C14H20N2O4S/c1-7(17)11-9-6-10(21-8-2-4-15-5-3-8)12(14(19)20)16(9)13(11)18/h7-9,11,15,17H,2-6H2,1H3,(H,19,20)/t7-,9-,11?/m1/s1
InChIKey
LQGHYWXVHIWTAF-ZGZNTOLTSA-N
Compound name
(5R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-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

312.11438 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12166 169.8
[M+Na]+ 335.10360 171.8
[M-H]- 311.10710 169.4
[M+NH4]+ 330.14820 176.0
[M+K]+ 351.07754 171.3
[M+H-H2O]+ 295.11164 157.8
[M+HCOO]- 357.11258 173.9
[M+CH3COO]- 371.12823 201.2
[M+Na-2H]- 333.08905 164.0
[M]+ 312.11383 175.0
[M]- 312.11493 175.0
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.