CID 6400678

Cefmatilen hydrochloride hydrate

Structural Information

Molecular Formula
C15H14N8O5S4
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)C(=O)O)SCSC4=NNN=C4
InChI
InChI=1S/C15H14N8O5S4/c16-15-18-5(2-30-15)8(21-28)11(24)19-9-12(25)23-10(14(26)27)6(3-29-13(9)23)31-4-32-7-1-17-22-20-7/h1-2,9,13,28H,3-4H2,(H2,16,18)(H,19,24)(H,26,27)(H,17,20,22)/b21-8-/t9-,13-/m1/s1
InChIKey
UEQVTKSAEXANEZ-YCRCPZNHSA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

9
Patents

513.997 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.00428 195.7
[M+Na]+ 536.98622 195.2
[M+NH4]+ 532.03082 194.3
[M+K]+ 552.96016 193.7
[M-H]- 512.98972 193.0
[M+Na-2H]- 534.97167 193.7
[M]+ 513.99645 194.5
[M]- 513.99755 194.5
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