CID 495554

Nsc658883

Structural Information

Molecular Formula
C24H25N3O9S
SMILES
CC(=O)O[C@H]1CO[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)N2C(=C(C(=O)N=C2SC)C#N)C3=CC=C(C=C3)OC
InChI
InChI=1S/C24H25N3O9S/c1-12(28)34-18-11-33-23(21(36-14(3)30)20(18)35-13(2)29)27-19(15-6-8-16(32-4)9-7-15)17(10-25)22(31)26-24(27)37-5/h6-9,18,20-21,23H,11H2,1-5H3/t18-,20-,21-,23-/m0/s1
InChIKey
XZRBCPIIQDEPMQ-ROQCDXFCSA-N
Compound name
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.13116 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.13844 218.9
[M+Na]+ 554.12038 226.0
[M-H]- 530.12388 224.6
[M+NH4]+ 549.16498 219.9
[M+K]+ 570.09432 225.1
[M+H-H2O]+ 514.12842 202.1
[M+HCOO]- 576.12936 224.9
[M+CH3COO]- 590.14501 251.9
[M+Na-2H]- 552.10583 213.4
[M]+ 531.13061 222.5
[M]- 531.13171 222.5
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.