CID 3076480

Brn 4240704

Structural Information

Molecular Formula
C16H16N2O6S4
SMILES
C1C(=O)N([C@@H](S1(=O)=O)C2=CC=CS2)CCN3[C@@H](S(=O)(=O)CC3=O)C4=CC=CS4
InChI
InChI=1S/C16H16N2O6S4/c19-13-9-27(21,22)15(11-3-1-7-25-11)17(13)5-6-18-14(20)10-28(23,24)16(18)12-4-2-8-26-12/h1-4,7-8,15-16H,5-6,9-10H2/t15-,16-/m0/s1
InChIKey
QOBDLYKLEYOQGS-HOTGVXAUSA-N
Compound name
(2S)-1,1-dioxo-2-thiophen-2-yl-3-[2-[(2S)-1,1,4-trioxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.98914 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.99642 204.7
[M+Na]+ 482.97836 218.0
[M-H]- 458.98186 215.1
[M+NH4]+ 478.02296 222.2
[M+K]+ 498.95230 212.3
[M+H-H2O]+ 442.98640 205.7
[M+HCOO]- 504.98734 209.9
[M+CH3COO]- 519.00299 214.6
[M+Na-2H]- 480.96381 202.0
[M]+ 459.98859 210.9
[M]- 459.98969 210.9
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.