CID 5274327

[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] n-[[(3ar,4r,6r,6ar)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonyl]carbamate

Structural Information

Molecular Formula
C19H27N3O15S
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC(=O)NC3=O)COS(=O)(=O)NC(=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
InChI
InChI=1S/C19H27N3O15S/c1-19(2)36-13-8(33-15(14(13)37-19)22-4-3-9(24)20-17(22)28)6-32-38(30,31)21-18(29)35-16-12(27)11(26)10(25)7(5-23)34-16/h3-4,7-8,10-16,23,25-27H,5-6H2,1-2H3,(H,21,29)(H,20,24,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1
InChIKey
VUVHYUZIEACTDT-LDDHHVEYSA-N
Compound name
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.1163 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.12358 212.9
[M+Na]+ 592.10552 214.1
[M-H]- 568.10902 208.0
[M+NH4]+ 587.15012 213.4
[M+K]+ 608.07946 216.8
[M+H-H2O]+ 552.11356 206.5
[M+HCOO]- 614.11450 215.6
[M+CH3COO]- 628.13015 220.1
[M+Na-2H]- 590.09097 224.3
[M]+ 569.11575 217.6
[M]- 569.11685 217.6
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.