CID 99988

61585-90-8

Structural Information

Molecular Formula
C36H31N3O5S3
SMILES
CC(=C)C(C(=O)OC(C1=CC=CC=C1)C2=CC=CC=C2)N3C(C(C3=O)NC(=O)COC4=CC=CC=C4)SSC5=NC6=CC=CC=C6S5
InChI
InChI=1S/C36H31N3O5S3/c1-23(2)31(35(42)44-32(24-14-6-3-7-15-24)25-16-8-4-9-17-25)39-33(41)30(38-29(40)22-43-26-18-10-5-11-19-26)34(39)46-47-36-37-27-20-12-13-21-28(27)45-36/h3-21,30-32,34H,1,22H2,2H3,(H,38,40)
InChIKey
XIWJNWWOPFNDHF-UHFFFAOYSA-N
Compound name
benzhydryl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

681.1426 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.14988 249.1
[M+Na]+ 704.13182 246.9
[M-H]- 680.13532 257.3
[M+NH4]+ 699.17642 240.8
[M+K]+ 720.10576 243.8
[M+H-H2O]+ 664.13986 232.0
[M+HCOO]- 726.14080 248.2
[M+CH3COO]- 740.15645 249.6
[M+Na-2H]- 702.11727 245.5
[M]+ 681.14205 260.5
[M]- 681.14315 260.5
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.