CID 3065464

Brn 5668266

Structural Information

Molecular Formula
C22H26N2O5S
SMILES
CCOC1=CC=C(C=C1)C2(CCCC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O
InChI
InChI=1S/C22H26N2O5S/c1-3-29-15-8-6-14(7-9-15)22(10-4-5-11-22)21(28)23-16-18(25)24-17(20(26)27)13(2)12-30-19(16)24/h6-9,16,19H,3-5,10-12H2,1-2H3,(H,23,28)(H,26,27)/t16-,19-/m1/s1
InChIKey
QIHYYQLUMHDLTE-VQIMIIECSA-N
Compound name
(6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]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

430.15625 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16353 200.5
[M+Na]+ 453.14547 203.6
[M+NH4]+ 448.19007 203.1
[M+K]+ 469.11941 199.2
[M-H]- 429.14897 200.0
[M+Na-2H]- 451.13092 201.4
[M]+ 430.15570 199.7
[M]- 430.15680 199.7
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.