CID 3065467

Brn 5674141

Structural Information

Molecular Formula
C23H28N2O5S
SMILES
CCCOC1=CC=CC=C1C2(CCCC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O
InChI
InChI=1S/C23H28N2O5S/c1-3-12-30-16-9-5-4-8-15(16)23(10-6-7-11-23)22(29)24-17-19(26)25-18(21(27)28)14(2)13-31-20(17)25/h4-5,8-9,17,20H,3,6-7,10-13H2,1-2H3,(H,24,29)(H,27,28)/t17-,20-/m1/s1
InChIKey
JHFFWXMYYGAWFG-YLJYHZDGSA-N
Compound name
(6R,7R)-3-methyl-8-oxo-7-[[1-(2-propoxyphenyl)cyclopentanecarbonyl]amino]-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

444.1719 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17918 204.7
[M+Na]+ 467.16112 207.5
[M+NH4]+ 462.20572 207.1
[M+K]+ 483.13506 202.9
[M-H]- 443.16462 204.1
[M+Na-2H]- 465.14657 205.3
[M]+ 444.17135 203.8
[M]- 444.17245 203.8
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.