CID 3076479

Brn 4219013

Structural Information

Molecular Formula
C18H20N2O8S2
SMILES
CC1=CC=C(O1)[C@H]2N(C(=O)CS2(=O)=O)CCN3[C@@H](S(=O)(=O)CC3=O)C4=CC=C(O4)C
InChI
InChI=1S/C18H20N2O8S2/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
NZAFBILOIHZYSD-ROUUACIJSA-N
Compound name
(2S)-2-(5-methylfuran-2-yl)-3-[2-[(2S)-2-(5-methylfuran-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

456.0661 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.07338 200.1
[M+Na]+ 479.05532 208.5
[M+NH4]+ 474.09992 206.1
[M+K]+ 495.02926 206.1
[M-H]- 455.05882 203.7
[M+Na-2H]- 477.04077 203.8
[M]+ 456.06555 203.1
[M]- 456.06665 203.1
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.