CID 389663

Nsc686038

Structural Information

Molecular Formula
C40H45N3O19S
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)N(C(=N2)SC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N
InChI
InChI=1S/C40H45N3O19S/c1-17-10-12-26(13-11-17)30-27(14-41)37(52)43(38-35(59-24(8)50)33(57-22(6)48)31(55-20(4)46)28(61-38)15-53-18(2)44)40(42-30)63-39-36(60-25(9)51)34(58-23(7)49)32(56-21(5)47)29(62-39)16-54-19(3)45/h10-13,28-29,31-36,38-39H,15-16H2,1-9H3
InChIKey
FAUSMEYXWLNQGG-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-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

903.2368 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.24408 291.6
[M+Na]+ 926.22602 292.1
[M-H]- 902.22952 288.1
[M+NH4]+ 921.27062 291.5
[M+K]+ 942.19996 276.8
[M+H-H2O]+ 886.23406 278.4
[M+HCOO]- 948.23500 292.1
[M+CH3COO]- 962.25065 314.3
[M+Na-2H]- 924.21147 310.9
[M]+ 903.23625 310.7
[M]- 903.23735 310.7
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.