CID 386293

Nsc678056

Structural Information

Molecular Formula
C22H26N2O9S
SMILES
CC1=C(N(C(=S)C(=C1)C#N)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C22H26N2O9S/c1-10-7-16(8-23)22(34)24(11(10)2)21-20(32-15(6)28)19(31-14(5)27)18(30-13(4)26)17(33-21)9-29-12(3)25/h7,17-21H,9H2,1-6H3
InChIKey
XIHHPZAYTJWNPJ-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-(5-cyano-2,3-dimethyl-6-sulfanylidenepyridin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1359 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.14318 207.3
[M+Na]+ 517.12512 214.4
[M-H]- 493.12862 212.3
[M+NH4]+ 512.16972 211.8
[M+K]+ 533.09906 214.7
[M+H-H2O]+ 477.13316 193.1
[M+HCOO]- 539.13410 213.6
[M+CH3COO]- 553.14975 247.5
[M+Na-2H]- 515.11057 200.3
[M]+ 494.13535 211.7
[M]- 494.13645 211.7
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.