CID 389664

Nsc686039

Structural Information

Molecular Formula
C39H42ClN3O19S
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=C(C=C4)Cl)C#N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C39H42ClN3O19S/c1-16(44)53-14-27-30(55-18(3)46)32(57-20(5)48)34(59-22(7)50)37(61-27)43-36(52)26(13-41)29(24-9-11-25(40)12-10-24)42-39(43)63-38-35(60-23(8)51)33(58-21(6)49)31(56-19(4)47)28(62-38)15-54-17(2)45/h9-12,27-28,30-35,37-38H,14-15H2,1-8H3
InChIKey
KLVUXXXCQCXMDT-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[4-(4-chlorophenyl)-5-cyano-6-oxo-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

923.1822 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.18948 279.7
[M+Na]+ 946.17142 280.5
[M-H]- 922.17492 276.3
[M+NH4]+ 941.21602 279.7
[M+K]+ 962.14536 265.3
[M+H-H2O]+ 906.17946 266.9
[M+HCOO]- 968.18040 280.7
[M+CH3COO]- 982.19605 314.1
[M+Na-2H]- 944.15687 300.2
[M]+ 923.18165 298.7
[M]- 923.18275 298.7
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.