CID 513586

[(3r,4s,5r,6r)-3,4,5-tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-yl] n-[[(4r,6r)-4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonyl]carbamate

Structural Information

Molecular Formula
C46H50N4O15S
SMILES
CC1(OC2[C@H](O[C@H](C2O1)N3C(=O)NC(=O)C=N3)COS(=O)(=O)NC(=O)OC4[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/C46H50N4O15S/c1-46(2)64-38-35(61-42(40(38)65-46)50-44(52)48-36(51)23-47-50)29-60-66(54,55)49-45(53)63-43-41(59-27-33-21-13-6-14-22-33)39(58-26-32-19-11-5-12-20-32)37(57-25-31-17-9-4-10-18-31)34(62-43)28-56-24-30-15-7-3-8-16-30/h3-23,34-35,37-43H,24-29H2,1-2H3,(H,49,53)(H,48,51,52)/t34-,35-,37-,38?,39+,40?,41-,42-,43?/m1/s1
InChIKey
AXBALKNWHWNERO-OKOXCWRSSA-N
Compound name
[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-[[(4R,6R)-4-(3,5-dioxo-1,2,4-triazin-2-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

930.2993 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.30658 273.7
[M+Na]+ 953.28852 280.9
[M-H]- 929.29202 273.3
[M+NH4]+ 948.33312 277.0
[M+K]+ 969.26246 274.6
[M+H-H2O]+ 913.29656 261.5
[M+HCOO]- 975.29750 277.8
[M+CH3COO]- 989.31315 280.6
[M+Na-2H]- 951.27397 284.7
[M]+ 930.29875 297.7
[M]- 930.29985 297.7
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.