CID 68808181

Ec 609-782-3

Structural Information

Molecular Formula
C36H28N4O4S3
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)SC6=NC(=CS6)C7=CC=NC=C7
InChI
InChI=1S/C36H28N4O4S3/c41-29(20-23-10-4-1-5-11-23)39-30-33(42)40-31(35(43)44-32(25-12-6-2-7-13-25)26-14-8-3-9-15-26)28(22-45-34(30)40)47-36-38-27(21-46-36)24-16-18-37-19-17-24/h1-19,21,30,32,34H,20,22H2,(H,39,41)/t30-,34-/m1/s1
InChIKey
VXJFBSXELWIKCO-KAODMTDESA-N
Compound name
benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

676.12726 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.13454 238.2
[M+Na]+ 699.11648 238.3
[M-H]- 675.11998 247.8
[M+NH4]+ 694.16108 229.4
[M+K]+ 715.09042 233.8
[M+H-H2O]+ 659.12452 221.1
[M+HCOO]- 721.12546 237.3
[M+CH3COO]- 735.14111 239.4
[M+Na-2H]- 697.10193 236.4
[M]+ 676.12671 246.1
[M]- 676.12781 246.1
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

patents stripe