CID 3013790

Bdbm4439

Structural Information

Molecular Formula
C32H34N2O4S3
SMILES
CSC1=CC=CC=C1C2=CC=CC=C2CN3C[C@@H]([C@H](CN(S3(=O)=O)CC4=CC=CC=C4C5=CC=CC=C5SC)O)O
InChI
InChI=1S/C32H34N2O4S3/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
FZADULFFFQNXQN-KYJUHHDHSA-N
Compound name
(4S,5S)-2,7-bis[[2-(2-methylsulfanylphenyl)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

606.1681 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.17538 246.1
[M+Na]+ 629.15732 249.1
[M-H]- 605.16082 253.4
[M+NH4]+ 624.20192 246.1
[M+K]+ 645.13126 244.6
[M+H-H2O]+ 589.16536 235.8
[M+HCOO]- 651.16630 244.4
[M+CH3COO]- 665.18195 247.9
[M+Na-2H]- 627.14277 241.9
[M]+ 606.16755 242.8
[M]- 606.16865 242.8
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.