CID 93015

Desacetylcephalothin sodium

Structural Information

Molecular Formula
C14H14N2O5S2
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)CO
InChI
InChI=1S/C14H14N2O5S2/c17-5-7-6-23-13-10(12(19)16(13)11(7)14(20)21)15-9(18)4-8-2-1-3-22-8/h1-3,10,13,17H,4-6H2,(H,15,18)(H,20,21)/t10-,13-/m1/s1
InChIKey
HTBAVMIGXROYPQ-ZWNOBZJWSA-N
Compound name
(6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

72
Patents

354.03442 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04170 173.9
[M+Na]+ 377.02364 175.7
[M+NH4]+ 372.06824 175.2
[M+K]+ 392.99758 173.3
[M-H]- 353.02714 170.9
[M+Na-2H]- 375.00909 171.8
[M]+ 354.03387 172.4
[M]- 354.03497 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe