CID 3005865

Nsc678075

Structural Information

Molecular Formula
C19H20N4O7S
SMILES
CC1=C(C(=S)N(C(=C1C#N)N)C2C(C(C(CO2)OC(=O)C)OC(=O)C)OC(=O)C)C#N
InChI
InChI=1S/C19H20N4O7S/c1-8-12(5-20)17(22)23(19(31)13(8)6-21)18-16(30-11(4)26)15(29-10(3)25)14(7-27-18)28-9(2)24/h14-16,18H,7,22H2,1-4H3
InChIKey
UKXFHRCDUJHKKR-UHFFFAOYSA-N
Compound name
[4,5-diacetyloxy-6-(2-amino-3,5-dicyano-4-methyl-6-sulfanylidenepyridin-1-yl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.10526 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.11254 200.4
[M+Na]+ 471.09448 208.3
[M-H]- 447.09798 204.6
[M+NH4]+ 466.13908 204.6
[M+K]+ 487.06842 207.7
[M+H-H2O]+ 431.10252 184.0
[M+HCOO]- 493.10346 203.9
[M+CH3COO]- 507.11911 248.4
[M+Na-2H]- 469.07993 194.2
[M]+ 448.10471 195.8
[M]- 448.10581 195.8
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.