CID 3065456

Brn 5661139

Structural Information

Molecular Formula
C20H22N2O5S
SMILES
CCOC1=CC=CC=C1C2(CC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O
InChI
InChI=1S/C20H22N2O5S/c1-3-27-13-7-5-4-6-12(13)20(8-9-20)19(26)21-14-16(23)22-15(18(24)25)11(2)10-28-17(14)22/h4-7,14,17H,3,8-10H2,1-2H3,(H,21,26)(H,24,25)/t14-,17-/m1/s1
InChIKey
JATJHCRHTYNDON-RHSMWYFYSA-N
Compound name
(6R,7R)-7-[[1-(2-ethoxyphenyl)cyclopropanecarbonyl]amino]-3-methyl-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

402.12494 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13222 192.7
[M+Na]+ 425.11416 199.5
[M+NH4]+ 420.15876 196.5
[M+K]+ 441.08810 194.6
[M-H]- 401.11766 199.4
[M+Na-2H]- 423.09961 197.3
[M]+ 402.12439 195.9
[M]- 402.12549 195.9
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.