CID 146432

P 536

Structural Information

Molecular Formula
C44H39N3O19S
SMILES
C1=CC=C(C=C1)C(=O)OC[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)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C44H39N3O19S/c48-31-21-22-47(43(55)45-31)37-33(50)32(49)29(61-37)24-60-67(57,58)46-44(56)66-42-36(65-41(54)28-19-11-4-12-20-28)35(64-40(53)27-17-9-3-10-18-27)34(63-39(52)26-15-7-2-8-16-26)30(62-42)23-59-38(51)25-13-5-1-6-14-25/h1-22,29-30,32-37,42,49-50H,23-24H2,(H,46,56)(H,45,48,55)/t29-,30-,32-,33-,34-,35+,36-,37-,42-/m1/s1
InChIKey
SUAOMMKFCCTVDC-NSIBRLCRSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylcarbamoyloxy]oxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

945.1898 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.19708 279.9
[M+Na]+ 968.17902 285.8
[M-H]- 944.18252 283.1
[M+NH4]+ 963.22362 283.4
[M+K]+ 984.15296 275.2
[M+H-H2O]+ 928.18706 262.4
[M+HCOO]- 990.18800 284.1
[M+CH3COO]- 1004.2037 286.7
[M+Na-2H]- 966.16447 296.2
[M]+ 945.18925 308.3
[M]- 945.19035 308.3
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.