CID 3064943

Brn 5656390

Structural Information

Molecular Formula
C19H22N2O6S
SMILES
CC(C)(C)OC(=O)N1C(CSC1C2=CC=CC=C2)C(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C19H22N2O6S/c1-19(2,3)26-18(25)20-13(11-28-16(20)12-7-5-4-6-8-12)17(24)27-21-14(22)9-10-15(21)23/h4-8,13,16H,9-11H2,1-3H3
InChIKey
MPWGRKDSNIJXKF-UHFFFAOYSA-N
Compound name
3-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) 2-phenyl-1,3-thiazolidine-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.11984 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12712 196.0
[M+Na]+ 429.10906 201.3
[M-H]- 405.11256 203.6
[M+NH4]+ 424.15366 208.0
[M+K]+ 445.08300 199.6
[M+H-H2O]+ 389.11710 189.5
[M+HCOO]- 451.11804 207.0
[M+CH3COO]- 465.13369 216.8
[M+Na-2H]- 427.09451 189.9
[M]+ 406.11929 199.4
[M]- 406.12039 199.4
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.