CID 16072333

[(1r,3r,4r)-6-amino-1-isopentyl-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] benzoate

Structural Information

Molecular Formula
C23H27N3O8S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)CCC(C)C)C(=CS(=O)(=O)O3)N)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H27N3O8S/c1-13(2)9-10-17-23(16(24)12-35(30,31)34-23)18(33-21(28)15-7-5-4-6-8-15)20(32-17)26-11-14(3)19(27)25-22(26)29/h4-8,11-13,17-18,20H,9-10,24H2,1-3H3,(H,25,27,29)/t17-,18+,20-,23?/m1/s1
InChIKey
GCAABQVRJQGEGY-MLYQTBBXSA-N
Compound name
[(6R,8R,9R)-4-amino-6-(3-methylbutyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-9-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

505.1519 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.15918 211.7
[M+Na]+ 528.14112 220.2
[M-H]- 504.14462 222.1
[M+NH4]+ 523.18572 220.2
[M+K]+ 544.11506 219.0
[M+H-H2O]+ 488.14916 206.3
[M+HCOO]- 550.15010 223.0
[M+CH3COO]- 564.16575 237.5
[M+Na-2H]- 526.12657 209.1
[M]+ 505.15135 218.8
[M]- 505.15245 218.8
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.