CID 389661

Nsc686033

Structural Information

Molecular Formula
C39H43N3O19S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C(=O)C(=C(N=C2SC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=CC=CC=C4)C#N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C39H43N3O19S/c1-17(43)52-15-27-30(54-19(3)45)32(56-21(5)47)34(58-23(7)49)37(60-27)42-36(51)26(14-40)29(25-12-10-9-11-13-25)41-39(42)62-38-35(59-24(8)50)33(57-22(6)48)31(55-20(4)46)28(61-38)16-53-18(2)44/h9-13,27-28,30-35,37-38H,15-16H2,1-8H3
InChIKey
DGVSWGNTJTVYIA-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[5-cyano-6-oxo-4-phenyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.2211 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.22838 289.5
[M+Na]+ 912.21032 289.7
[M-H]- 888.21382 285.7
[M+NH4]+ 907.25492 289.1
[M+K]+ 928.18426 274.8
[M+H-H2O]+ 872.21836 275.9
[M+HCOO]- 934.21930 289.9
[M+CH3COO]- 948.23495 310.8
[M+Na-2H]- 910.19577 308.2
[M]+ 889.22055 308.2
[M]- 889.22165 308.2
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.