CID 3013786

Bdbm4435

Structural Information

Molecular Formula
C34H38N2O8S3
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=C2CN3C[C@@H]([C@H](CN(S3(=O)=O)CC4=CC=CC=C4C5=CC=C(C=C5)S(=O)(=O)CC)O)O
InChI
InChI=1S/C34H38N2O8S3/c1-3-45(39,40)29-17-13-25(14-18-29)31-11-7-5-9-27(31)21-35-23-33(37)34(38)24-36(47(35,43)44)22-28-10-6-8-12-32(28)26-15-19-30(20-16-26)46(41,42)4-2/h5-20,33-34,37-38H,3-4,21-24H2,1-2H3/t33-,34-/m0/s1
InChIKey
UWUDABWFGXZZQR-HEVIKAOCSA-N
Compound name
(4S,5S)-2,7-bis[[2-(4-ethylsulfonylphenyl)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

698.179 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.18628 266.5
[M+Na]+ 721.16822 266.9
[M-H]- 697.17172 273.1
[M+NH4]+ 716.21282 261.9
[M+K]+ 737.14216 265.9
[M+H-H2O]+ 681.17626 256.0
[M+HCOO]- 743.17720 262.6
[M+CH3COO]- 757.19285 261.0
[M+Na-2H]- 719.15367 266.8
[M]+ 698.17845 264.9
[M]- 698.17955 264.9
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.