CID 9982751

Ns00006700

Structural Information

Molecular Formula
C23H21N3O7S
SMILES
C=C1CS(=O)C2C(C(=O)N2C1C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C23H21N3O7S/c1-14-13-34(32)22-19(24-18(27)11-15-5-3-2-4-6-15)21(28)25(22)20(14)23(29)33-12-16-7-9-17(10-8-16)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)
InChIKey
GFXMMQGKVWXAND-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl 3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.11002 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.117296 207.1
[M+Na]+ 506.099238 206.0
[M-H]- 482.102744 213.4
[M+NH4]+ 501.143843 205.1
[M+K]+ 522.073178 201.9
[M+H-H2O]+ 466.107280 193.5
[M+HCOO]- 528.108221 217.3
[M+CH3COO]- 542.123871 234.2
[M+Na-2H]- 504.084686 206.4
[M]+ 483.10947142 214.1
[M]- 483.11056858 214.1
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.