CID 214559

7-phenylcyanacetylaminocephalosporanic acid

Structural Information

Molecular Formula
C19H17N3O6S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C#N)C3=CC=CC=C3)SC1)C(=O)O
InChI
InChI=1S/C19H17N3O6S/c1-10(23)28-8-12-9-29-18-14(17(25)22(18)15(12)19(26)27)21-16(24)13(7-20)11-5-3-2-4-6-11/h2-6,13-14,18H,8-9H2,1H3,(H,21,24)(H,26,27)/t13?,14-,18-/m1/s1
InChIKey
ARPUQBHILLKPOS-JDPNFYKBSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0838 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09108 197.7
[M+Na]+ 438.07302 200.3
[M-H]- 414.07652 199.8
[M+NH4]+ 433.11762 199.0
[M+K]+ 454.04696 202.0
[M+H-H2O]+ 398.08106 177.2
[M+HCOO]- 460.08200 203.0
[M+CH3COO]- 474.09765 233.9
[M+Na-2H]- 436.05847 193.5
[M]+ 415.08325 201.9
[M]- 415.08435 201.9
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.