CID 3065461

Brn 5671062

Structural Information

Molecular Formula
C23H28N2O5S
SMILES
CCCCOC1=CC=C(C=C1)C2(CCC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O
InChI
InChI=1S/C23H28N2O5S/c1-3-4-12-30-16-8-6-15(7-9-16)23(10-5-11-23)22(29)24-17-19(26)25-18(21(27)28)14(2)13-31-20(17)25/h6-9,17,20H,3-5,10-13H2,1-2H3,(H,24,29)(H,27,28)/t17-,20-/m1/s1
InChIKey
UJJPOFIYCNSSCH-YLJYHZDGSA-N
Compound name
(6R,7R)-7-[[1-(4-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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17918 199.0
[M+Na]+ 467.16112 197.4
[M-H]- 443.16462 203.1
[M+NH4]+ 462.20572 195.2
[M+K]+ 483.13506 200.6
[M+H-H2O]+ 427.16916 179.1
[M+HCOO]- 489.17010 204.6
[M+CH3COO]- 503.18575 237.7
[M+Na-2H]- 465.14657 194.8
[M]+ 444.17135 216.3
[M]- 444.17245 216.3
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.