CID 3005864

Nsc678069

Structural Information

Molecular Formula
C22H24N4O9S
SMILES
CC1=C(C(=S)N(C(=C1C#N)N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N
InChI
InChI=1S/C22H24N4O9S/c1-9-14(6-23)20(25)26(22(36)15(9)7-24)21-19(34-13(5)30)18(33-12(4)29)17(32-11(3)28)16(35-21)8-31-10(2)27/h16-19,21H,8,25H2,1-5H3/t16-,17-,18+,19-,21-/m1/s1
InChIKey
JUYTXQUQJZLUEY-GQUPQBGVSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-amino-3,5-dicyano-4-methyl-6-sulfanylidenepyridin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1264 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.13368 210.4
[M+Na]+ 543.11562 217.1
[M-H]- 519.11912 214.3
[M+NH4]+ 538.16022 212.5
[M+K]+ 559.08956 217.7
[M+H-H2O]+ 503.12366 194.0
[M+HCOO]- 565.12460 212.9
[M+CH3COO]- 579.14025 257.7
[M+Na-2H]- 541.10107 203.0
[M]+ 520.12585 207.5
[M]- 520.12695 207.5
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.