CID 9796245

103121-85-3

Structural Information

Molecular Formula
C13H20N3O3S
SMILES
C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
InChI
InChI=1S/C13H19N3O3S/c1-16(4-2-3-5-16)6-8-7-20-12-9(14)11(17)15(12)10(8)13(18)19/h9,12H,2-7,14H2,1H3/p+1/t9-,12-/m1/s1
InChIKey
IIVPIDBZUUAWTF-BXKDBHETSA-O
Compound name
(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

298.12253 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12981 162.5
[M+Na]+ 321.11175 167.0
[M+NH4]+ 316.15635 167.3
[M+K]+ 337.08569 164.1
[M-H]- 297.11525 161.8
[M+Na-2H]- 319.09720 163.1
[M]+ 298.12198 162.2
[M]- 298.12308 162.2
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

patents stripe