CID 339976

Nsc369058

Structural Information

Molecular Formula
C33H36N2O5S2
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)SSC(C)(C)C
InChI
InChI=1S/C33H36N2O5S2/c1-22(2)28(32(38)40-29(23-15-9-6-10-16-23)24-17-11-7-12-18-24)35-30(37)27(31(35)41-42-33(3,4)5)34-26(36)21-39-25-19-13-8-14-20-25/h6-20,27-29,31H,1,21H2,2-5H3,(H,34,36)
InChIKey
JWNOBNLNGXPONA-UHFFFAOYSA-N
Compound name
benzhydryl 2-[2-(tert-butyldisulfanyl)-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

0
Patents

604.20654 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.21382 243.9
[M+Na]+ 627.19576 239.5
[M-H]- 603.19926 250.1
[M+NH4]+ 622.24036 236.8
[M+K]+ 643.16970 238.1
[M+H-H2O]+ 587.20380 225.0
[M+HCOO]- 649.20474 245.0
[M+CH3COO]- 663.22039 260.3
[M+Na-2H]- 625.18121 237.2
[M]+ 604.20599 255.2
[M]- 604.20709 255.2
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.