CID 469198

1,4-dibenzyl-6-hydroxy-5,7-bis(phenylsulfanyl)-1,4-diazepane-2,3-dione

Structural Information

Molecular Formula
C31H28N2O3S2
SMILES
C1=CC=C(C=C1)CN2C(C(C(N(C(=O)C2=O)CC3=CC=CC=C3)SC4=CC=CC=C4)O)SC5=CC=CC=C5
InChI
InChI=1S/C31H28N2O3S2/c34-27-30(37-25-17-9-3-10-18-25)32(21-23-13-5-1-6-14-23)28(35)29(36)33(22-24-15-7-2-8-16-24)31(27)38-26-19-11-4-12-20-26/h1-20,27,30-31,34H,21-22H2
InChIKey
UQYYZDHZGJQROA-UHFFFAOYSA-N
Compound name
1,4-dibenzyl-6-hydroxy-5,7-bis(phenylsulfanyl)-1,4-diazepane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.1541 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.16138 236.6
[M+Na]+ 563.14332 239.9
[M-H]- 539.14682 246.5
[M+NH4]+ 558.18792 237.7
[M+K]+ 579.11726 235.9
[M+H-H2O]+ 523.15136 225.4
[M+HCOO]- 585.15230 241.5
[M+CH3COO]- 599.16795 240.3
[M+Na-2H]- 561.12877 231.5
[M]+ 540.15355 232.7
[M]- 540.15465 232.7
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.