CID 385426

Nsc676606

Structural Information

Molecular Formula
C32H32N2O11S
SMILES
CC(=O)C1=C(N(C(=C(C1C2=CC=CO2)C#N)S)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=CC=CC=C4
InChI
InChI=1S/C32H32N2O11S/c1-16(35)25-26(23-12-9-13-40-23)22(14-33)32(46)34(27(25)21-10-7-6-8-11-21)31-30(44-20(5)39)29(43-19(4)38)28(42-18(3)37)24(45-31)15-41-17(2)36/h6-13,24,26,28-31,46H,15H2,1-5H3
InChIKey
AAFMDQBCBDIIJN-UHFFFAOYSA-N
Compound name
[6-[3-acetyl-5-cyano-4-(furan-2-yl)-2-phenyl-6-sulfanyl-4H-pyridin-1-yl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.17267 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.17995 250.7
[M+Na]+ 675.16189 255.2
[M-H]- 651.16539 260.0
[M+NH4]+ 670.20649 248.2
[M+K]+ 691.13583 255.7
[M+H-H2O]+ 635.16993 235.3
[M+HCOO]- 697.17087 254.1
[M+CH3COO]- 711.18652 272.8
[M+Na-2H]- 673.14734 240.3
[M]+ 652.17212 255.3
[M]- 652.17322 255.3
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.