CID 461146

[(1r,3r,4r)-6-acetamido-1-(benzyloxymethyl)-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-8,8-dioxo-2,9-dioxa-8$l^{6}-thiaspiro[4.4]non-6-en-4-yl] acetate

Structural Information

Molecular Formula
C23H25N3O10S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)COCC4=CC=CC=C4)C(=CS(=O)(=O)O3)NC(=O)C)OC(=O)C
InChI
InChI=1S/C23H25N3O10S/c1-13-9-26(22(30)25-20(13)29)21-19(34-15(3)28)23(17(24-14(2)27)12-37(31,32)36-23)18(35-21)11-33-10-16-7-5-4-6-8-16/h4-9,12,18-19,21H,10-11H2,1-3H3,(H,24,27)(H,25,29,30)/t18-,19+,21-,23?/m1/s1
InChIKey
JERRKCJMCCWGLW-YRWDNINGSA-N
Compound name
[(6R,8R,9R)-4-acetamido-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-6-(phenylmethoxymethyl)-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

535.12604 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.13332 214.0
[M+Na]+ 558.11526 221.8
[M-H]- 534.11876 224.8
[M+NH4]+ 553.15986 221.0
[M+K]+ 574.08920 222.1
[M+H-H2O]+ 518.12330 208.6
[M+HCOO]- 580.12424 226.4
[M+CH3COO]- 594.13989 241.5
[M+Na-2H]- 556.10071 213.6
[M]+ 535.12549 224.0
[M]- 535.12659 224.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.