CID 389662

Nsc686034

Structural Information

Molecular Formula
C40H45N3O20S
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)OC)C#N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C40H45N3O20S/c1-17(44)54-15-28-31(56-19(3)46)33(58-21(5)48)35(60-23(7)50)38(62-28)43-37(52)27(14-41)30(25-10-12-26(53-9)13-11-25)42-40(43)64-39-36(61-24(8)51)34(59-22(6)49)32(57-20(4)47)29(63-39)16-55-18(2)45/h10-13,28-29,31-36,38-39H,15-16H2,1-9H3
InChIKey
CISGLRQWKFPENC-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[5-cyano-4-(4-methoxyphenyl)-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

919.2317 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.23898 293.3
[M+Na]+ 942.22092 293.4
[M-H]- 918.22442 289.7
[M+NH4]+ 937.26552 292.9
[M+K]+ 958.19486 278.2
[M+H-H2O]+ 902.22896 280.1
[M+HCOO]- 964.22990 293.6
[M+CH3COO]- 978.24555 316.0
[M+Na-2H]- 940.20637 312.3
[M]+ 919.23115 311.4
[M]- 919.23225 311.4
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.