CID 3076482

Brn 4240815

Structural Information

Molecular Formula
C18H20N2O6S4
SMILES
CC1=CC=C(S1)[C@H]2N(C(=O)CS2(=O)=O)CCN3[C@@H](S(=O)(=O)CC3=O)C4=CC=C(S4)C
InChI
InChI=1S/C18H20N2O6S4/c1-11-3-5-13(27-11)17-19(15(21)9-29(17,23)24)7-8-20-16(22)10-30(25,26)18(20)14-6-4-12(2)28-14/h3-6,17-18H,7-10H2,1-2H3/t17-,18-/m0/s1
InChIKey
CFFXQCHTNMIZSR-ROUUACIJSA-N
Compound name
(2S)-2-(5-methylthiophen-2-yl)-3-[2-[(2S)-2-(5-methylthiophen-2-yl)-1,1,4-trioxo-1,3-thiazolidin-3-yl]ethyl]-1,1-dioxo-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.02042 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.02770 208.5
[M+Na]+ 511.00964 221.7
[M-H]- 487.01314 219.0
[M+NH4]+ 506.05424 225.3
[M+K]+ 526.98358 215.7
[M+H-H2O]+ 471.01768 210.0
[M+HCOO]- 533.01862 212.9
[M+CH3COO]- 547.03427 218.1
[M+Na-2H]- 508.99509 204.9
[M]+ 488.01987 216.0
[M]- 488.02097 216.0
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.