CID 5271661

[(2r,3r,4s,5r,6r)-3,4,5-tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-yl] n-[[(4r,6r)-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
C47H51N3O15S
SMILES
CC1(OC2[C@H](O[C@H](C2O1)N3C=CC(=O)NC3=O)COS(=O)(=O)NC(=O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)C
InChI
InChI=1S/C47H51N3O15S/c1-47(2)64-39-36(61-43(41(39)65-47)50-24-23-37(51)48-45(50)52)30-60-66(54,55)49-46(53)63-44-42(59-28-34-21-13-6-14-22-34)40(58-27-33-19-11-5-12-20-33)38(57-26-32-17-9-4-10-18-32)35(62-44)29-56-25-31-15-7-3-8-16-31/h3-24,35-36,38-44H,25-30H2,1-2H3,(H,49,53)(H,48,51,52)/t35-,36-,38-,39?,40+,41?,42-,43-,44-/m1/s1
InChIKey
RSUSNKIGLRGVOJ-IHXPSCFBSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-[[(4R,6R)-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

1
References

0
Patents

929.3041 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.31138 281.0
[M+Na]+ 952.29332 288.4
[M-H]- 928.29682 282.1
[M+NH4]+ 947.33792 284.8
[M+K]+ 968.26726 283.0
[M+H-H2O]+ 912.30136 268.9
[M+HCOO]- 974.30230 285.5
[M+CH3COO]- 988.31795 288.1
[M+Na-2H]- 950.27877 294.1
[M]+ 929.30355 305.8
[M]- 929.30465 305.8
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.