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]+ 407.127116 196.0
[M+Na]+ 429.109058 201.3
[M-H]- 405.112564 203.6
[M+NH4]+ 424.153663 208.0
[M+K]+ 445.082998 199.6
[M+H-H2O]+ 389.117100 189.5
[M+HCOO]- 451.118041 207.0
[M+CH3COO]- 465.133691 216.8
[M+Na-2H]- 427.094506 189.9
[M]+ 406.11929142 199.4
[M]- 406.12038858 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.