CID 5274317

[(4r,6r)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl n-isopropylsulfamate

Structural Information

Molecular Formula
C15H23N3O8S
SMILES
CC(C)NS(=O)(=O)OC[C@@H]1C2C([C@@H](O1)N3C=CC(=O)NC3=O)OC(O2)(C)C
InChI
InChI=1S/C15H23N3O8S/c1-8(2)17-27(21,22)23-7-9-11-12(26-15(3,4)25-11)13(24-9)18-6-5-10(19)16-14(18)20/h5-6,8-9,11-13,17H,7H2,1-4H3,(H,16,19,20)/t9-,11?,12?,13-/m1/s1
InChIKey
XSJXJXWWGCJLGQ-SARFZWSYSA-N
Compound name
[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-propan-2-ylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.12057 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12785 186.7
[M+Na]+ 428.10979 194.8
[M-H]- 404.11329 193.1
[M+NH4]+ 423.15439 197.1
[M+K]+ 444.08373 196.2
[M+H-H2O]+ 388.11783 183.3
[M+HCOO]- 450.11877 196.8
[M+CH3COO]- 464.13442 218.7
[M+Na-2H]- 426.09524 189.2
[M]+ 405.12002 195.0
[M]- 405.12112 195.0
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.