CID 3040178

7-beta-(d-alpha-amino-alpha-phenylacetylamino)-3-methoxy-3-cephem-4-carboxylic acid

Structural Information

Molecular Formula
C16H17N3O5S
SMILES
COC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O
InChI
InChI=1S/C16H17N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)
InChIKey
RASPLVISAYEZCJ-UHFFFAOYSA-N
Compound name
7-[(2-amino-2-phenylacetyl)amino]-3-methoxy-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

6
Patents

363.0889 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09618 182.1
[M+Na]+ 386.07812 183.3
[M-H]- 362.08162 184.7
[M+NH4]+ 381.12272 185.4
[M+K]+ 402.05206 184.3
[M+H-H2O]+ 346.08616 166.7
[M+HCOO]- 408.08710 191.8
[M+CH3COO]- 422.10275 219.8
[M+Na-2H]- 384.06357 179.5
[M]+ 363.08835 190.0
[M]- 363.08945 190.0
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

patents stripe