CID 503549

[(2r,3r,4s,5r,6r)-3,4,5-tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-yl] n-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethoxysulfonyl]carbamate

Structural Information

Molecular Formula
C42H45N3O13S
SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)NS(=O)(=O)OCCOCN3C=CC(=O)NC3=O)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C42H45N3O13S/c46-36-21-22-45(41(47)43-36)30-51-23-24-56-59(49,50)44-42(48)58-40-39(55-28-34-19-11-4-12-20-34)38(54-27-33-17-9-3-10-18-33)37(53-26-32-15-7-2-8-16-32)35(57-40)29-52-25-31-13-5-1-6-14-31/h1-22,35,37-40H,23-30H2,(H,44,48)(H,43,46,47)/t35-,37-,38+,39-,40-/m1/s1
InChIKey
PMVMABVHZNIATQ-HRSAFRLBSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethoxysulfonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

831.26733 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.27461 275.6
[M+Na]+ 854.25655 270.8
[M-H]- 830.26005 286.8
[M+NH4]+ 849.30115 260.3
[M+K]+ 870.23049 271.9
[M+H-H2O]+ 814.26459 257.9
[M+HCOO]- 876.26553 281.6
[M+CH3COO]- 890.28118 291.5
[M+Na-2H]- 852.24200 277.4
[M]+ 831.26678 282.9
[M]- 831.26788 282.9
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.