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]+ 445.179176 202.3
[M+Na]+ 467.161118 202.3
[M-H]- 443.164624 207.0
[M+NH4]+ 462.205723 204.8
[M+K]+ 483.135058 202.2
[M+H-H2O]+ 427.169160 187.2
[M+HCOO]- 489.170101 207.8
[M+CH3COO]- 503.185751 232.3
[M+Na-2H]- 465.146566 199.0
[M]+ 444.17135142 209.2
[M]- 444.17244858 209.2
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.