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

1
Patents

415.0838 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.091076 197.7
[M+Na]+ 438.073018 200.3
[M-H]- 414.076524 199.8
[M+NH4]+ 433.117623 199.0
[M+K]+ 454.046958 202.0
[M+H-H2O]+ 398.081060 177.2
[M+HCOO]- 460.082001 203.0
[M+CH3COO]- 474.097651 233.9
[M+Na-2H]- 436.058466 193.5
[M]+ 415.08325142 201.9
[M]- 415.08434858 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.