CID 3005866

Nsc678076

Structural Information

Molecular Formula
C24H22N4O7S
SMILES
CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)N2C(=C(C(=C(C2=S)C#N)C3=CC=CC=C3)C#N)N
InChI
InChI=1S/C24H22N4O7S/c1-12(29)33-18-11-32-23(21(35-14(3)31)20(18)34-13(2)30)28-22(27)16(9-25)19(17(10-26)24(28)36)15-7-5-4-6-8-15/h4-8,18,20-21,23H,11,27H2,1-3H3
InChIKey
MGXBCCDROORAHJ-UHFFFAOYSA-N
Compound name
[4,5-diacetyloxy-6-(2-amino-3,5-dicyano-4-phenyl-6-sulfanylidenepyridin-1-yl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.1209 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.12818 219.0
[M+Na]+ 533.11012 226.8
[M-H]- 509.11362 223.8
[M+NH4]+ 528.15472 220.9
[M+K]+ 549.08406 223.8
[M+H-H2O]+ 493.11816 201.3
[M+HCOO]- 555.11910 221.9
[M+CH3COO]- 569.13475 255.2
[M+Na-2H]- 531.09557 212.1
[M]+ 510.12035 213.4
[M]- 510.12145 213.4
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.