CID 5271663

[(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 sulfamate

Structural Information

Molecular Formula
C12H17N3O8S
SMILES
CC1(OC2[C@H](O[C@H](C2O1)N3C=CC(=O)NC3=O)COS(=O)(=O)N)C
InChI
InChI=1S/C12H17N3O8S/c1-12(2)22-8-6(5-20-24(13,18)19)21-10(9(8)23-12)15-4-3-7(16)14-11(15)17/h3-4,6,8-10H,5H2,1-2H3,(H2,13,18,19)(H,14,16,17)/t6-,8?,9?,10-/m1/s1
InChIKey
QETGERYVWDCFOM-UHMNONSZSA-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 sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.07364 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08092 174.3
[M+Na]+ 386.06286 184.1
[M-H]- 362.06636 180.7
[M+NH4]+ 381.10746 186.2
[M+K]+ 402.03680 185.0
[M+H-H2O]+ 346.07090 171.1
[M+HCOO]- 408.07184 185.8
[M+CH3COO]- 422.08749 208.6
[M+Na-2H]- 384.04831 178.0
[M]+ 363.07309 181.3
[M]- 363.07419 181.3
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.