CID 3065469

Brn 5671184

Structural Information

Molecular Formula
C23H28N2O5S
SMILES
CCOC1=CC=C(C=C1)C2(CCCCC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O
InChI
InChI=1S/C23H28N2O5S/c1-3-30-16-9-7-15(8-10-16)23(11-5-4-6-12-23)22(29)24-17-19(26)25-18(21(27)28)14(2)13-31-20(17)25/h7-10,17,20H,3-6,11-13H2,1-2H3,(H,24,29)(H,27,28)/t17-,20-/m1/s1
InChIKey
NLXNZAWYZHBXRC-YLJYHZDGSA-N
Compound name
(6R,7R)-7-[[1-(4-ethoxyphenyl)cyclohexanecarbonyl]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

444.1719 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17918 203.1
[M+Na]+ 467.16112 207.0
[M+NH4]+ 462.20572 205.7
[M+K]+ 483.13506 200.5
[M-H]- 443.16462 203.3
[M+Na-2H]- 465.14657 204.8
[M]+ 444.17135 202.7
[M]- 444.17245 202.7
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.