CID 21124076

Desacetycefapirin

Structural Information

Molecular Formula
C15H15N3O5S2
SMILES
C1C(=C(N2C(S1)C(C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO
InChI
InChI=1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)
InChIKey
IOFHZPVEQXTSQW-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-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

6
Patents

381.04532 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.05260 177.2
[M+Na]+ 404.03454 178.8
[M-H]- 380.03804 176.8
[M+NH4]+ 399.07914 178.7
[M+K]+ 420.00848 177.1
[M+H-H2O]+ 364.04258 162.3
[M+HCOO]- 426.04352 180.0
[M+CH3COO]- 440.05917 215.7
[M+Na-2H]- 402.01999 175.9
[M]+ 381.04477 186.4
[M]- 381.04587 186.4
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