CID 494047

6-[(1-aminocyclopentanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C14H21N3O4S
SMILES
CC1(C(N2C(S1)C(C2=O)NC(=O)C3(CCCC3)N)C(=O)O)C
InChI
InChI=1S/C14H21N3O4S/c1-13(2)8(11(19)20)17-9(18)7(10(17)22-13)16-12(21)14(15)5-3-4-6-14/h7-8,10H,3-6,15H2,1-2H3,(H,16,21)(H,19,20)
InChIKey
JBSBDUODFNGBJT-UHFFFAOYSA-N
Compound name
6-[(1-aminocyclopentanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.12527 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13255 175.1
[M+Na]+ 350.11449 177.4
[M-H]- 326.11799 178.5
[M+NH4]+ 345.15909 187.9
[M+K]+ 366.08843 178.0
[M+H-H2O]+ 310.12253 166.1
[M+HCOO]- 372.12347 185.0
[M+CH3COO]- 386.13912 210.5
[M+Na-2H]- 348.09994 171.6
[M]+ 327.12472 181.7
[M]- 327.12582 181.7
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.