CID 383439

Nsc671806

Structural Information

Molecular Formula
C32H29ClN2O9S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C(=CC(=C(C2=S)C#N)C3=CC=CC=C3)C4=CC=C(C=C4)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H29ClN2O9S/c1-17(36)40-16-27-28(41-18(2)37)29(42-19(3)38)30(43-20(4)39)31(44-27)35-26(22-10-12-23(33)13-11-22)14-24(25(15-34)32(35)45)21-8-6-5-7-9-21/h5-14,27-31H,16H2,1-4H3
InChIKey
GZINHFZSDFCXSU-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.12823 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.13551 250.7
[M+Na]+ 675.11745 257.7
[M-H]- 651.12095 259.6
[M+NH4]+ 670.16205 249.0
[M+K]+ 691.09139 254.0
[M+H-H2O]+ 635.12549 234.1
[M+HCOO]- 697.12643 252.0
[M+CH3COO]- 711.14208 270.1
[M+Na-2H]- 673.10290 242.3
[M]+ 652.12768 255.3
[M]- 652.12878 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.