CID 441085

7-alpha-hydroxy-o-carbamoyl-deacetylcephalosporin c

Structural Information

Molecular Formula
C15H20N4O9S
SMILES
C1C(=C(N2[C@H](S1)[C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)O)C(=O)O)COC(=O)N
InChI
InChI=1S/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/t7-,13-,15+/m1/s1
InChIKey
JMCGENBWRIPSAH-LNSLMCEBSA-N
Compound name
(6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

432.0951 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.10238 204.5
[M+Na]+ 455.08432 199.4
[M+NH4]+ 450.12892 200.7
[M+K]+ 471.05826 200.4
[M-H]- 431.08782 195.6
[M+Na-2H]- 453.06977 197.0
[M]+ 432.09455 199.2
[M]- 432.09565 199.2
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.