CID 3013791

Bdbm4440

Structural Information

Molecular Formula
C26H26N2O4S3
SMILES
C1[C@@H]([C@H](CN(S(=O)(=O)N1CC2=CC=CC=C2C3=CSC=C3)CC4=CC=CC=C4C5=CSC=C5)O)O
InChI
InChI=1S/C26H26N2O4S3/c29-25-15-27(13-19-5-1-3-7-23(19)21-9-11-33-17-21)35(31,32)28(16-26(25)30)14-20-6-2-4-8-24(20)22-10-12-34-18-22/h1-12,17-18,25-26,29-30H,13-16H2/t25-,26-/m0/s1
InChIKey
RISGOEGBFTXLJO-UIOOFZCWSA-N
Compound name
(4S,5S)-1,1-dioxo-2,7-bis[(2-thiophen-3-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.10547 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.11275 231.0
[M+Na]+ 549.09469 237.6
[M-H]- 525.09819 241.6
[M+NH4]+ 544.13929 238.3
[M+K]+ 565.06863 233.5
[M+H-H2O]+ 509.10273 224.4
[M+HCOO]- 571.10367 234.8
[M+CH3COO]- 585.11932 236.4
[M+Na-2H]- 547.08014 225.0
[M]+ 526.10492 229.7
[M]- 526.10602 229.7
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.