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 202.3
[M+Na]+ 467.16112 202.3
[M-H]- 443.16462 207.0
[M+NH4]+ 462.20572 204.8
[M+K]+ 483.13506 202.2
[M+H-H2O]+ 427.16916 187.2
[M+HCOO]- 489.17010 207.8
[M+CH3COO]- 503.18575 232.3
[M+Na-2H]- 465.14657 199.0
[M]+ 444.17135 209.2
[M]- 444.17245 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.