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 199.4
[M+Na]+ 455.08432 195.9
[M-H]- 431.08782 194.4
[M+NH4]+ 450.12892 198.8
[M+K]+ 471.05826 199.8
[M+H-H2O]+ 415.09236 185.4
[M+HCOO]- 477.09330 203.4
[M+CH3COO]- 491.10895 231.1
[M+Na-2H]- 453.06977 194.0
[M]+ 432.09455 206.7
[M]- 432.09565 206.7
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.