CID 3013789

Bdbm4438

Structural Information

Molecular Formula
C32H34N2O6S
SMILES
COC1=CC=CC=C1C2=CC=CC=C2CN3C[C@@H]([C@H](CN(S3(=O)=O)CC4=CC=CC=C4C5=CC=CC=C5OC)O)O
InChI
InChI=1S/C32H34N2O6S/c1-39-31-17-9-7-15-27(31)25-13-5-3-11-23(25)19-33-21-29(35)30(36)22-34(41(33,37)38)20-24-12-4-6-14-26(24)28-16-8-10-18-32(28)40-2/h3-18,29-30,35-36H,19-22H2,1-2H3/t29-,30-/m0/s1
InChIKey
UEJWKAKTTOXYTO-KYJUHHDHSA-N
Compound name
(4S,5S)-2,7-bis[[2-(2-methoxyphenyl)phenyl]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

574.21375 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.22103 244.7
[M+Na]+ 597.20297 248.5
[M-H]- 573.20647 255.0
[M+NH4]+ 592.24757 245.4
[M+K]+ 613.17691 248.1
[M+H-H2O]+ 557.21101 231.9
[M+HCOO]- 619.21195 252.6
[M+CH3COO]- 633.22760 248.6
[M+Na-2H]- 595.18842 240.4
[M]+ 574.21320 243.8
[M]- 574.21430 243.8
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.