CID 3013773

Bdbm4422

Structural Information

Molecular Formula
C18H22N2O4S
SMILES
C1[C@@H]([C@H](CN(S(=O)(=O)N1CC2=CC=CC=C2)CC3=CC=CC=C3)O)O
InChI
InChI=1S/C18H22N2O4S/c21-17-13-19(11-15-7-3-1-4-8-15)25(23,24)20(14-18(17)22)12-16-9-5-2-6-10-16/h1-10,17-18,21-22H,11-14H2/t17-,18-/m0/s1
InChIKey
AQKOXEKDIVRSLO-ROUUACIJSA-N
Compound name
(4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.13004 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13732 185.3
[M+Na]+ 385.11926 190.2
[M-H]- 361.12276 190.3
[M+NH4]+ 380.16386 195.0
[M+K]+ 401.09320 189.7
[M+H-H2O]+ 345.12730 176.1
[M+HCOO]- 407.12824 195.5
[M+CH3COO]- 421.14389 193.0
[M+Na-2H]- 383.10471 185.2
[M]+ 362.12949 181.3
[M]- 362.13059 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.