CID 3065460

Brn 5674215

Structural Information

Molecular Formula
C23H28N2O5S
SMILES
CCCCOC1=CC=CC=C1C2(CCC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O
InChI
InChI=1S/C23H28N2O5S/c1-3-4-12-30-16-9-6-5-8-15(16)23(10-7-11-23)22(29)24-17-19(26)25-18(21(27)28)14(2)13-31-20(17)25/h5-6,8-9,17,20H,3-4,7,10-13H2,1-2H3,(H,24,29)(H,27,28)/t17-,20-/m1/s1
InChIKey
IFTRUTISBGZVKE-YLJYHZDGSA-N
Compound name
(6R,7R)-7-[[1-(2-butoxyphenyl)cyclobutanecarbonyl]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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17918 205.0
[M+Na]+ 467.16112 204.4
[M+NH4]+ 462.20572 203.3
[M+K]+ 483.13506 200.0
[M-H]- 443.16462 201.9
[M+Na-2H]- 465.14657 203.3
[M]+ 444.17135 202.0
[M]- 444.17245 202.0
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

No patent data available for this compound.