CID 3005161

Nsc678063

Structural Information

Molecular Formula
C27H26N4O9S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C(=C(C(=C(C2=S)C#N)C3=CC=CC=C3)C#N)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H26N4O9S/c1-13(32)36-12-20-22(37-14(2)33)23(38-15(3)34)24(39-16(4)35)26(40-20)31-25(30)18(10-28)21(19(11-29)27(31)41)17-8-6-5-7-9-17/h5-9,20,22-24,26H,12,30H2,1-4H3
InChIKey
JGVIYIYNZNGBRS-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-(2-amino-3,5-dicyano-4-phenyl-6-sulfanylidenepyridin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.142 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.14928 229.2
[M+Na]+ 605.13122 235.7
[M-H]- 581.13472 233.7
[M+NH4]+ 600.17582 228.9
[M+K]+ 621.10516 234.1
[M+H-H2O]+ 565.13926 211.4
[M+HCOO]- 627.14020 231.1
[M+CH3COO]- 641.15585 264.4
[M+Na-2H]- 603.11667 221.0
[M]+ 582.14145 225.3
[M]- 582.14255 225.3
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.