CID 71736

Cefazedone

Structural Information

Molecular Formula
C18H15Cl2N5O5S3
SMILES
CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=C(C(=O)C(=C4)Cl)Cl)SC2)C(=O)O
InChI
InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1
InChIKey
VTLCNEGVSVJLDN-MLGOLLRUSA-N
Compound name
(6R,7R)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

24
References

7671
Patents

546.96124 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.96852 197.3
[M+Na]+ 569.95046 202.0
[M-H]- 545.95396 199.1
[M+NH4]+ 564.99506 194.9
[M+K]+ 585.92440 197.7
[M+H-H2O]+ 529.95850 185.8
[M+HCOO]- 591.95944 187.2
[M+CH3COO]- 605.97509 241.9
[M+Na-2H]- 567.93591 193.4
[M]+ 546.96069 211.0
[M]- 546.96179 211.0
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