CID 5274330

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

Structural Information

Molecular Formula
C44H47N3O15S
SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([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/C44H47N3O15S/c48-35-21-22-47(43(51)45-35)41-37(50)36(49)33(60-41)28-59-63(53,54)46-44(52)62-42-40(58-26-32-19-11-4-12-20-32)39(57-25-31-17-9-3-10-18-31)38(56-24-30-15-7-2-8-16-30)34(61-42)27-55-23-29-13-5-1-6-14-29/h1-22,33-34,36-42,49-50H,23-28H2,(H,46,52)(H,45,48,51)/t33-,34-,36-,37-,38-,39+,40-,41-,42-/m1/s1
InChIKey
KBLLVRWORGPPNQ-SZKUVVAYSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.27277 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.28005 280.8
[M+Na]+ 912.26199 289.0
[M-H]- 888.26549 280.4
[M+NH4]+ 907.30659 284.0
[M+K]+ 928.23593 278.9
[M+H-H2O]+ 872.27003 264.0
[M+HCOO]- 934.27097 284.7
[M+CH3COO]- 948.28662 287.5
[M+Na-2H]- 910.24744 294.7
[M]+ 889.27222 304.9
[M]- 889.27332 304.9
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.