CID 3047409

Blp 875

Structural Information

Molecular Formula
C13H13N3O4S2
SMILES
C=C1[C@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CSC=C3)N)C(=O)O
InChI
InChI=1S/C13H13N3O4S2/c1-5-9(13(19)20)16-11(18)8(12(16)22-5)15-10(17)7(14)6-2-3-21-4-6/h2-4,7-9,12H,1,14H2,(H,15,17)(H,19,20)/t7?,8-,9+,12-/m1/s1
InChIKey
TZAUXCYPIVIPFO-IRHHVTTKSA-N
Compound name
(2R,5R,6R)-6-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methylidene-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

339.03476 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04204 175.2
[M+Na]+ 362.02398 177.0
[M-H]- 338.02748 178.4
[M+NH4]+ 357.06858 183.4
[M+K]+ 377.99792 176.6
[M+H-H2O]+ 322.03202 163.1
[M+HCOO]- 384.03296 181.7
[M+CH3COO]- 398.04861 211.9
[M+Na-2H]- 360.00943 168.7
[M]+ 339.03421 182.9
[M]- 339.03531 182.9
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.