CID 5271664

[(2r,3s,4r,6r)-3,4,5-tribenzyloxy-6-(benzyloxymethyl)-2-piperidyl] n-[[(2r,3s,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxysulfonyl]carbamate

Structural Information

Molecular Formula
C44H48N4O14S
SMILES
C1=CC=C(C=C1)COC[C@@H]2C([C@H]([C@@H]([C@H](N2)OC(=O)NS(=O)(=O)OC[C@@H]3[C@H](C([C@@H](O3)N4C=CC(=O)NC4=O)O)O)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C44H48N4O14S/c49-35-21-22-48(43(52)46-35)42-37(51)36(50)34(61-42)28-60-63(54,55)47-44(53)62-41-40(59-26-32-19-11-4-12-20-32)39(58-25-31-17-9-3-10-18-31)38(57-24-30-15-7-2-8-16-30)33(45-41)27-56-23-29-13-5-1-6-14-29/h1-22,33-34,36-42,45,50-51H,23-28H2,(H,47,53)(H,46,49,52)/t33-,34-,36-,37?,38?,39-,40+,41-,42-/m1/s1
InChIKey
DCVSIJWKUGLALT-IWSLDKSESA-N
Compound name
[(2R,3S,4R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl] N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

888.28876 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.29604 272.6
[M+Na]+ 911.27798 281.4
[M-H]- 887.28148 270.7
[M+NH4]+ 906.32258 275.4
[M+K]+ 927.25192 269.6
[M+H-H2O]+ 871.28602 253.4
[M+HCOO]- 933.28696 276.3
[M+CH3COO]- 947.30261 279.1
[M+Na-2H]- 909.26343 283.8
[M]+ 888.28821 296.2
[M]- 888.28931 296.2
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.