CID 3013776

Bdbm4425

Structural Information

Molecular Formula
C32H34N2O4S
SMILES
C1[C@@H]([C@H](CN(S(=O)(=O)N1CC2=CC=CC=C2CC3=CC=CC=C3)CC4=CC=CC=C4CC5=CC=CC=C5)O)O
InChI
InChI=1S/C32H34N2O4S/c35-31-23-33(21-29-17-9-7-15-27(29)19-25-11-3-1-4-12-25)39(37,38)34(24-32(31)36)22-30-18-10-8-16-28(30)20-26-13-5-2-6-14-26/h1-18,31-32,35-36H,19-24H2/t31-,32-/m0/s1
InChIKey
UTROVLQGAMBMJW-ACHIHNKUSA-N
Compound name
(4S,5S)-2,7-bis[(2-benzylphenyl)methyl]-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.22394 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.23122 239.4
[M+Na]+ 565.21316 242.7
[M-H]- 541.21666 249.0
[M+NH4]+ 560.25776 241.2
[M+K]+ 581.18710 239.8
[M+H-H2O]+ 525.22120 226.9
[M+HCOO]- 587.22214 247.2
[M+CH3COO]- 601.23779 243.2
[M+Na-2H]- 563.19861 235.7
[M]+ 542.22339 235.1
[M]- 542.22449 235.1
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

No patent data available for this compound.